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

C39H38Cl2N4O4 — CID 167189043

About 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

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 (PubChem CID 167189043) has the molecular formula C39H38Cl2N4O4 and a molecular weight of 697.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167189043
• Molecular Formula: C39H38Cl2N4O4
• Molecular Weight: 697.66 g/mol
• Exact Mass: 696.23
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(C#N)cc3)c3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C39H38Cl2N4O4/c1-38(2,3)19-33-39(22-45(31-16-14-26(40)18-28(31)39)21-24-11-9-23(20-42)10-12-24)34(27-7-5-6-8-29(27)41)35(44-33)36(46)43-30-15-13-25(37(47)48)17-32(30)49-4/h5-18,33-35,44H,19,21-22H2,1-4H3,(H,43,46)(H,47,48)/t33-,34-,35+,39-/m0/s1
• InChIKey: ZHLIDDCSJIMKAA-OTGBHNIOSA-N
• XLogP: 8.03
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.66
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(C#N)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)-1-[(4-cyanophenyl)methyl]-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is ZHLIDDCSJIMKAA-OTGBHNIOSA-N. The full InChI is InChI=1S/C39H38Cl2N4O4/c1-38(2,3)19-33-39(22-45(31-16-14-26(40)18-28(31)39)21-24-11-9-23(20-42)10-12-24)34(27-7-5-6-8-29(27)41)35(44-33)36(46)43-30-15-13-25(37(47)48)17-32(30)49-4/h5-18,33-35,44H,19,21-22H2,1-4H3,(H,43,46)(H,47,48)/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)-1-[(4-cyanophenyl)methyl]-5'-(2,2-dimethylpropyl)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)-1-[(4-cyanophenyl)methyl]-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 697.66 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 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)-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 is sourced from PubChem (CID 167189043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).