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

C38H39Cl2FN4O4 — CID 167188923

About 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

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 (PubChem CID 167188923) has the molecular formula C38H39Cl2FN4O4 and a molecular weight of 705.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167188923
• Molecular Formula: C38H39Cl2FN4O4
• Molecular Weight: 705.66 g/mol
• Exact Mass: 704.23
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(N)cc3)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C38H39Cl2FN4O4/c1-37(2,3)18-31-38(20-45(19-21-8-12-24(42)13-9-21)29-17-23(39)11-14-26(29)38)32(25-6-5-7-27(40)33(25)41)34(44-31)35(46)43-28-15-10-22(36(47)48)16-30(28)49-4/h5-17,31-32,34,44H,18-20,42H2,1-4H3,(H,43,46)(H,47,48)/t31-,32-,34+,38-/m0/s1
• InChIKey: UWFKYVWHJKZIDR-HYPAZGOZSA-N
• XLogP: 7.88
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(Cc3ccc(N)cc3)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 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?

The InChIKey is UWFKYVWHJKZIDR-HYPAZGOZSA-N. The full InChI is InChI=1S/C38H39Cl2FN4O4/c1-37(2,3)18-31-38(20-45(19-21-8-12-24(42)13-9-21)29-17-23(39)11-14-26(29)38)32(25-6-5-7-27(40)33(25)41)34(44-31)35(46)43-28-15-10-22(36(47)48)16-30(28)49-4/h5-17,31-32,34,44H,18-20,42H2,1-4H3,(H,43,46)(H,47,48)/t31-,32-,34+,38-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 705.66 g/mol, XLogP of 7.88, 8 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-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 is sourced from PubChem (CID 167188923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).