N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C31H36N6O3 — CID 69355934

About N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69355934) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69355934
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3nc[nH]c3c2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C31H36N6O3/c1-2-33-24-15-23(16-25(17-24)37-12-6-9-30(37)39)31(40)36-28(13-21-7-4-3-5-8-21)29(38)19-32-18-22-10-11-26-27(14-22)35-20-34-26/h3-5,7-8,10-11,14-17,20,28-29,32-33,38H,2,6,9,12-13,18-19H2,1H3,(H,34,35)(H,36,40)/t28-,29+/m0/s1
• InChIKey: KYEIXNKMPYDPPV-URLMMPGGSA-N
• XLogP: 3.61
• TPSA: 122.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69355934) is N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3nc[nH]c3c2)cc(N2CCCC2=O)c1.

What is the InChIKey of N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is KYEIXNKMPYDPPV-URLMMPGGSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-2-33-24-15-23(16-25(17-24)37-12-6-9-30(37)39)31(40)36-28(13-21-7-4-3-5-8-21)29(38)19-32-18-22-10-11-26-27(14-22)35-20-34-26/h3-5,7-8,10-11,14-17,20,28-29,32-33,38H,2,6,9,12-13,18-19H2,1H3,(H,34,35)(H,36,40)/t28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 540.67 g/mol, XLogP of 3.61, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(3H-benzimidazol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69355934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).