(2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C31H36N6O4 — CID 167175881

About (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 167175881) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 167175881
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2C[C@@H](C(=O)NCc3cc4cnccc4[nH]3)N(C(O)C3C[C@@H](c4ccc[nH]c4=O)CN3)C2)cc1
• InChI: InChI=1S/C31H36N6O4/c1-41-24-6-4-19(5-7-24)11-20-12-28(30(39)35-17-23-13-22-15-32-10-8-26(22)36-23)37(18-20)31(40)27-14-21(16-34-27)25-3-2-9-33-29(25)38/h2-10,13,15,20-21,27-28,31,34,36,40H,11-12,14,16-18H2,1H3,(H,33,38)(H,35,39)/t20?,21-,27?,28+,31?/m1/s1
• InChIKey: PMPFQIRKPCDWIW-JEBFFYMJSA-N
• XLogP: 2.27
• TPSA: 135.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 167175881) is (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(CC2C[C@@H](C(=O)NCc3cc4cnccc4[nH]3)N(C(O)C3C[C@@H](c4ccc[nH]c4=O)CN3)C2)cc1.

What is the InChIKey of (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is PMPFQIRKPCDWIW-JEBFFYMJSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-41-24-6-4-19(5-7-24)11-20-12-28(30(39)35-17-23-13-22-15-32-10-8-26(22)36-23)37(18-20)31(40)27-14-21(16-34-27)25-3-2-9-33-29(25)38/h2-10,13,15,20-21,27-28,31,34,36,40H,11-12,14,16-18H2,1H3,(H,33,38)(H,35,39)/t20?,21-,27?,28+,31?/m1/s1.

What are the key properties of (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

(2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).