(2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

C30H34N4O6 — CID 166936880

About (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

(2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 166936880) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 166936880
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@@H](CC[C@@H]3CCNC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C30H34N4O6/c1-40-27-9-5-8-22-21(27)15-24(32-22)30(39)34-16-20(18-6-3-2-4-7-18)14-25(34)29(38)33-23(26(36)17-35)11-10-19-12-13-31-28(19)37/h2-9,15,19-20,23,25,32,35H,10-14,16-17H2,1H3,(H,31,37)(H,33,38)/t19-,20-,23+,25+/m1/s1
• InChIKey: HTKLEHSTUBLMMB-MLNLTJHKSA-N
• XLogP: 2.14
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (CID 166936880) is (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@@H](CC[C@@H]3CCNC3=O)C(=O)CO)cc12.

What is the InChIKey of (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is HTKLEHSTUBLMMB-MLNLTJHKSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-40-27-9-5-8-22-21(27)15-24(32-22)30(39)34-16-20(18-6-3-2-4-7-18)14-25(34)29(38)33-23(26(36)17-35)11-10-19-12-13-31-28(19)37/h2-9,15,19-20,23,25,32,35H,10-14,16-17H2,1H3,(H,31,37)(H,33,38)/t19-,20-,23+,25+/m1/s1.

What are the key properties of (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

(2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(3S)-1-hydroxy-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166936880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).