N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C36H39N3O4 — CID 100712250

About N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 100712250) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 100712250
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C36H39N3O4/c1-3-4-21-37-35(41)32(24-26-12-6-5-7-13-26)39(25-27-14-8-17-29(23-27)43-2)33(40)20-11-22-38-31-19-10-16-28-15-9-18-30(34(28)31)36(38)42/h5-10,12-19,23,32H,3-4,11,20-22,24-25H2,1-2H3,(H,37,41)/t32-/m1/s1
• InChIKey: HEZOTSTVZLIDIN-JGCGQSQUSA-N
• XLogP: 6.15
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 100712250) is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is HEZOTSTVZLIDIN-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-3-4-21-37-35(41)32(24-26-12-6-5-7-13-26)39(25-27-14-8-17-29(23-27)43-2)33(40)20-11-22-38-31-19-10-16-28-15-9-18-30(34(28)31)36(38)42/h5-10,12-19,23,32H,3-4,11,20-22,24-25H2,1-2H3,(H,37,41)/t32-/m1/s1.

What are the key properties of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 577.73 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 100712250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).