4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

C39H41Cl2N3O6S — CID 175786603

IUPAC4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIInChI=1S/C39H41Cl2N3O6S/c1-38(2,3)20-33-39(22-44(31-17-13-25(40)19-28(31)39)21-23-10-14-26(15-11-23)51(5,48)49)34(27-8-6-7-9-29(27)41)35(43-33)36(45)42-30-16-12-24(37(46)47)18-32(30)50-4/h6-19,33-35,43H,20-22H2,1-5H3,(H,42,45)(H,46,47)/t33-,34-,35+,39-/m0/s1
InChIKeyNHBDJGPKDKWPEW-OTGBHNIOSA-N
MW750.75 g/mol
LogP7.56
Rot. Bonds9

About 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 175786603) has the molecular formula C39H41Cl2N3O6S and a molecular weight of 750.75 g/mol. Its IUPAC name is 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID175786603
Molecular FormulaC39H41Cl2N3O6S
Molecular Weight750.75 g/mol
Exact Mass749.21
IUPAC Name4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIInChI=1S/C39H41Cl2N3O6S/c1-38(2,3)20-33-39(22-44(31-17-13-25(40)19-28(31)39)21-23-10-14-26(15-11-23)51(5,48)49)34(27-8-6-7-9-29(27)41)35(43-33)36(45)42-30-16-12-24(37(46)47)18-32(30)50-4/h6-19,33-35,43H,20-22H2,1-5H3,(H,42,45)(H,46,47)/t33-,34-,35+,39-/m0/s1
InChIKeyNHBDJGPKDKWPEW-OTGBHNIOSA-N
XLogP7.56
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2'R,3S,3'S,5'S)-1-[[4-(carboxymethyl)phenyl]methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167188836
4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-1-[(4-cyanophenyl)methyl]-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167189043
4-[[(2'R,3S,3'S,5'S)-1-[(4-carboxyphenyl)methyl]-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-fluorobenzoic acid
CID 167188660
4-[[(2'R,3S,3'S,5'S)-1-[(4-aminophenyl)methyl]-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167188923
4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 164592025
4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 174023579
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid;2-methylpropane;molecular hydrogen
CID 159745422
4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 67227302
N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-ethylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 177065757
4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid
CID 66624891

Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 175786603) is 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl.
What is the InChIKey of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is NHBDJGPKDKWPEW-OTGBHNIOSA-N. The full InChI is InChI=1S/C39H41Cl2N3O6S/c1-38(2,3)20-33-39(22-44(31-17-13-25(40)19-28(31)39)21-23-10-14-26(15-11-23)51(5,48)49)34(27-8-6-7-9-29(27)41)35(43-33)36(45)42-30-16-12-24(37(46)47)18-32(30)50-4/h6-19,33-35,43H,20-22H2,1-5H3,(H,42,45)(H,46,47)/t33-,34-,35+,39-/m0/s1.
What are the key properties of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 750.75 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(2-chlorophenyl)-5'-(2,2-dimethylpropyl)-1-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 175786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).