(2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide

C28H29N5O4 — CID 167588265

About (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 167588265) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 167588265
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](c4cccnc4)C[C@H]3C(=O)N[C@H](C#N)CC3CCCC3=O)cc12
• InChI: InChI=1S/C28H29N5O4/c1-37-26-9-3-7-22-21(26)13-23(32-22)28(36)33-16-19(18-6-4-10-30-15-18)12-24(33)27(35)31-20(14-29)11-17-5-2-8-25(17)34/h3-4,6-7,9-10,13,15,17,19-20,24,32H,2,5,8,11-12,16H2,1H3,(H,31,35)/t17?,19-,20+,24+/m1/s1
• InChIKey: IBULHAZJUXZFGY-FMJVYGQNSA-N
• XLogP: 3.34
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide (CID 167588265) is (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](c4cccnc4)C[C@H]3C(=O)N[C@H](C#N)CC3CCCC3=O)cc12.

What is the InChIKey of (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide?

The InChIKey is IBULHAZJUXZFGY-FMJVYGQNSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-37-26-9-3-7-22-21(26)13-23(32-22)28(36)33-16-19(18-6-4-10-30-15-18)12-24(33)27(35)31-20(14-29)11-17-5-2-8-25(17)34/h3-4,6-7,9-10,13,15,17,19-20,24,32H,2,5,8,11-12,16H2,1H3,(H,31,35)/t17?,19-,20+,24+/m1/s1.

What are the key properties of (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167588265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).