3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide

C33H43N3O4 — CID 68608077

About 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide

3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide (PubChem CID 68608077) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
• PubChem CID: 68608077
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
• SMILES: CCCCN(C(=O)CC)c1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H43N3O4/c1-5-7-16-36(32(38)6-2)28-18-24(3)17-27(21-28)33(39)35-30(20-25-12-9-8-10-13-25)31(37)23-34-22-26-14-11-15-29(19-26)40-4/h8-15,17-19,21,30-31,34,37H,5-7,16,20,22-23H2,1-4H3,(H,35,39)/t30-,31-/m0/s1
• InChIKey: MDXMJQLPLBVJRO-CONSDPRKSA-N
• XLogP: 5.04
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide?

The IUPAC name of 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide (CID 68608077) is 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide.

What is the SMILES notation for 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide?

The canonical SMILES for 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide is CCCCN(C(=O)CC)c1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC)c2)c1.

What is the InChIKey of 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide?

The InChIKey is MDXMJQLPLBVJRO-CONSDPRKSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-5-7-16-36(32(38)6-2)28-18-24(3)17-27(21-28)33(39)35-30(20-25-12-9-8-10-13-25)31(37)23-34-22-26-14-11-15-29(19-26)40-4/h8-15,17-19,21,30-31,34,37H,5-7,16,20,22-23H2,1-4H3,(H,35,39)/t30-,31-/m0/s1.

What are the key properties of 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide?

3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide has a molecular weight of 545.72 g/mol, XLogP of 5.04, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 68608077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).