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

C40H41Cl2N3O6 — CID 167188836

IUPAC4-[[(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
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(CC(=O)O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIInChI=1S/C40H41Cl2N3O6/c1-39(2,3)20-33-40(22-45(31-16-14-26(41)19-28(31)40)21-24-11-9-23(10-12-24)17-34(46)47)35(27-7-5-6-8-29(27)42)36(44-33)37(48)43-30-15-13-25(38(49)50)18-32(30)51-4/h5-16,18-19,33,35-36,44H,17,20-22H2,1-4H3,(H,43,48)(H,46,47)(H,49,50)/t33-,35-,36+,40-/m0/s1
InChIKeyGVMGYHJBDNHTQS-WWFLRLLMSA-N
MW730.69 g/mol
LogP7.78
Rot. Bonds10

About 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

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 (PubChem CID 167188836) has the molecular formula C40H41Cl2N3O6 and a molecular weight of 730.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID167188836
Molecular FormulaC40H41Cl2N3O6
Molecular Weight730.69 g/mol
Exact Mass729.24
IUPAC Name4-[[(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
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(CC(=O)O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIInChI=1S/C40H41Cl2N3O6/c1-39(2,3)20-33-40(22-45(31-16-14-26(41)19-28(31)40)21-24-11-9-23(10-12-24)17-34(46)47)35(27-7-5-6-8-29(27)42)36(44-33)37(48)43-30-15-13-25(38(49)50)18-32(30)51-4/h5-16,18-19,33,35-36,44H,17,20-22H2,1-4H3,(H,43,48)(H,46,47)(H,49,50)/t33-,35-,36+,40-/m0/s1
InChIKeyGVMGYHJBDNHTQS-WWFLRLLMSA-N
XLogP7.78
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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
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-[[(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
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
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
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(CC(=O)O)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is GVMGYHJBDNHTQS-WWFLRLLMSA-N. The full InChI is InChI=1S/C40H41Cl2N3O6/c1-39(2,3)20-33-40(22-45(31-16-14-26(41)19-28(31)40)21-24-11-9-23(10-12-24)17-34(46)47)35(27-7-5-6-8-29(27)42)36(44-33)37(48)43-30-15-13-25(38(49)50)18-32(30)51-4/h5-16,18-19,33,35-36,44H,17,20-22H2,1-4H3,(H,43,48)(H,46,47)(H,49,50)/t33-,35-,36+,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 730.69 g/mol, XLogP of 7.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167188836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).