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

C32H42N4O3 — CID 44528530

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

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (PubChem CID 44528530) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
• PubChem CID: 44528530
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
• SMILES: CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12
• InChI: InChI=1S/C32H42N4O3/c1-3-23-21-35(2)31-26(23)18-24(19-28(31)36-16-10-15-30(36)38)32(39)34-27(17-22-11-6-4-7-12-22)29(37)20-33-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,33,37H,3,5,8-10,13-17,20H2,1-2H3,(H,34,39)/t27-,29+/m0/s1
• InChIKey: FKGDTRXCZHZVFH-LMSSTIIKSA-N
• XLogP: 4.49
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (CID 44528530) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.

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

The InChIKey is FKGDTRXCZHZVFH-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-3-23-21-35(2)31-26(23)18-24(19-28(31)36-16-10-15-30(36)38)32(39)34-27(17-22-11-6-4-7-12-22)29(37)20-33-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,33,37H,3,5,8-10,13-17,20H2,1-2H3,(H,34,39)/t27-,29+/m0/s1.

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

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 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-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is sourced from PubChem (CID 44528530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).