N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester?

The molecule N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester presents a molecular formula of C46H49N5O9S and its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-2-ethenyl-1-(phenylsulfonylcarbamoyl)cyclopropyl]amino]-1-[4-(7-methoxy-2-phenyl-quinolin-4-yl)oxyphenyl]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate.

3D structure

Cartesian coordinates

Geometry of N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester NURIGZLIJXUCIY-JADNITSJSA-N chemical compound 2D structure molecule svg
N-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester

 

Molecule descriptors

 
IUPAC nameN-[(1S)-1-[[(1R)-2-[[(1R,2S)-1-(besylcarbamoyl)-2-vinyl-cyclopropyl]amino]-2-keto-1-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]ethyl]carbamoyl]-2-methyl-propyl]carbamic acid tert-butyl ester
InChI codeInChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31-,39+,40-,46-/m1/s1
InChI KeyNURIGZLIJXUCIY-JADNITSJSA-N
SMILESCC(C)[C@@H](C(=O)N[C@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6=CC=CC=C6)NC(=O)OC(C)(C)C

Physico-Chemical properties

IUPAC nametert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-2-ethenyl-1-(phenylsulfonylcarbamoyl)cyclopropyl]amino]-1-[4-(7-methoxy-2-phenyl-quinolin-4-yl)oxyphenyl]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
Molecular formulaC46H49N5O9S
Molecular weight848.0
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP7.5
Topological polar surface area200

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.