3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

C34H41N5O4 — CID 69357699

About 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (PubChem CID 69357699) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• PubChem CID: 69357699
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
• SMILES: CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(OC)c3)cc21
• InChI: InChI=1S/C34H41N5O4/c1-5-38-22-35-32-28(38)18-24(19-29(32)39-16-10-15-31(39)41)33(42)37-27(17-23-11-7-6-8-12-23)30(40)21-36-34(2,3)25-13-9-14-26(20-25)43-4/h6-9,11-14,18-20,22,27,30,36,40H,5,10,15-17,21H2,1-4H3,(H,37,42)/t27-,30-/m0/s1
• InChIKey: CSUBIWBZHJEABL-FIBWVYCGSA-N
• XLogP: 4.42
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (CID 69357699) is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(OC)c3)cc21.

What is the InChIKey of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

The InChIKey is CSUBIWBZHJEABL-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-5-38-22-35-32-28(38)18-24(19-29(32)39-16-10-15-31(39)41)33(42)37-27(17-23-11-7-6-8-12-23)30(40)21-36-34(2,3)25-13-9-14-26(20-25)43-4/h6-9,11-14,18-20,22,27,30,36,40H,5,10,15-17,21H2,1-4H3,(H,37,42)/t27-,30-/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 69357699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).