N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid

C32H42N4O5 — CID 44528289

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid (PubChem CID 44528289) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid
• PubChem CID: 44528289
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid
• SMILES: CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.O=CO
• InChI: InChI=1S/C31H40N4O3.CH2O2/c1-2-22-19-33-30-25(22)17-23(18-27(30)35-15-9-14-29(35)37)31(38)34-26(16-21-10-5-3-6-11-21)28(36)20-32-24-12-7-4-8-13-24;2-1-3/h3,5-6,10-11,17-19,24,26,28,32-33,36H,2,4,7-9,12-16,20H2,1H3,(H,34,38);1H,(H,2,3)/t26-,28+;/m0./s1
• InChIKey: YTQZNZZMPVSWAL-DMCZFVKOSA-N
• XLogP: 4.18
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?

The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid (CID 44528289) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid.

What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?

The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid is CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.O=CO.

What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?

The InChIKey is YTQZNZZMPVSWAL-DMCZFVKOSA-N. The full InChI is InChI=1S/C31H40N4O3.CH2O2/c1-2-22-19-33-30-25(22)17-23(18-27(30)35-15-9-14-29(35)37)31(38)34-26(16-21-10-5-3-6-11-21)28(36)20-32-24-12-7-4-8-13-24;2-1-3/h3,5-6,10-11,17-19,24,26,28,32-33,36H,2,4,7-9,12-16,20H2,1H3,(H,34,38);1H,(H,2,3)/t26-,28+;/m0./s1.

What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid has a molecular weight of 562.71 g/mol, XLogP of 4.18, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid is sourced from PubChem (CID 44528289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).