(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C27H34N4O4 — CID 163861462

About (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 163861462) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 163861462
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](C(C)(C)C)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCC3=O)cc12
• InChI: InChI=1S/C27H34N4O4/c1-27(2,3)17-12-22(25(33)29-18(14-28)11-16-7-5-9-23(16)32)31(15-17)26(34)21-13-19-20(30-21)8-6-10-24(19)35-4/h6,8,10,13,16-18,22,30H,5,7,9,11-12,15H2,1-4H3,(H,29,33)/t16-,17+,18-,22-/m0/s1
• InChIKey: XHHALRBUAGUTJJ-SUWCGCSTSA-N
• XLogP: 3.82
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 163861462) is (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](C(C)(C)C)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCC3=O)cc12.

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

The InChIKey is XHHALRBUAGUTJJ-SUWCGCSTSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-27(2,3)17-12-22(25(33)29-18(14-28)11-16-7-5-9-23(16)32)31(15-17)26(34)21-13-19-20(30-21)8-6-10-24(19)35-4/h6,8,10,13,16-18,22,30H,5,7,9,11-12,15H2,1-4H3,(H,29,33)/t16-,17+,18-,22-/m0/s1.

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

(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163861462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).