3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C33H38N6O3 — CID 44536535

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 44536535) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 44536535
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-n3ccnc3)c2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H38N6O3/c1-2-36-27-18-26(19-29(20-27)39-14-7-12-32(39)41)33(42)37-30(17-24-8-4-3-5-9-24)31(40)22-35-21-25-10-6-11-28(16-25)38-15-13-34-23-38/h3-6,8-11,13,15-16,18-20,23,30-31,35-36,40H,2,7,12,14,17,21-22H2,1H3,(H,37,42)/t30-,31+/m0/s1
• InChIKey: DYNJADDGMXZVGJ-IOWSJCHKSA-N
• XLogP: 3.92
• TPSA: 111.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 44536535) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-n3ccnc3)c2)cc(N2CCCC2=O)c1.

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

The InChIKey is DYNJADDGMXZVGJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-2-36-27-18-26(19-29(20-27)39-14-7-12-32(39)41)33(42)37-30(17-24-8-4-3-5-9-24)31(40)22-35-21-25-10-6-11-28(16-25)38-15-13-34-23-38/h3-6,8-11,13,15-16,18-20,23,30-31,35-36,40H,2,7,12,14,17,21-22H2,1H3,(H,37,42)/t30-,31+/m0/s1.

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

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 566.71 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 44536535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).