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

C33H42N4O4 — CID 44536533

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

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 44536533) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 44536533
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCc2ccc(OC)cc2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H42N4O4/c1-3-35-27-20-26(21-28(22-27)37-18-8-12-32(37)39)33(40)36-30(19-25-9-5-4-6-10-25)31(38)23-34-17-7-11-24-13-15-29(41-2)16-14-24/h4-6,9-10,13-16,20-22,30-31,34-35,38H,3,7-8,11-12,17-19,23H2,1-2H3,(H,36,40)/t30-,31+/m0/s1
• InChIKey: UZCUXUPQMUOPRQ-IOWSJCHKSA-N
• XLogP: 4.18
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 44536533) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-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-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCc2ccc(OC)cc2)cc(N2CCCC2=O)c1.

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

The InChIKey is UZCUXUPQMUOPRQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-3-35-27-20-26(21-28(22-27)37-18-8-12-32(37)39)33(40)36-30(19-25-9-5-4-6-10-25)31(38)23-34-17-7-11-24-13-15-29(41-2)16-14-24/h4-6,9-10,13-16,20-22,30-31,34-35,38H,3,7-8,11-12,17-19,23H2,1-2H3,(H,36,40)/t30-,31+/m0/s1.

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

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 558.72 g/mol, XLogP of 4.18, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[3-(4-methoxyphenyl)propylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 44536533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).