N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C33H33N3O3 — CID 100690053

About N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 100690053) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 100690053
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H33N3O3/c1-23-16-18-25(19-17-23)22-36(29(32(38)34-2)21-24-9-4-3-5-10-24)30(37)15-8-20-35-28-14-7-12-26-11-6-13-27(31(26)28)33(35)39/h3-7,9-14,16-19,29H,8,15,20-22H2,1-2H3,(H,34,38)/t29-/m0/s1
• InChIKey: LBNOCDFWKLLOMK-LJAQVGFWSA-N
• XLogP: 5.27
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 100690053) is N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

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

The canonical SMILES for N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is LBNOCDFWKLLOMK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-23-16-18-25(19-17-23)22-36(29(32(38)34-2)21-24-9-4-3-5-10-24)30(37)15-8-20-35-28-14-7-12-26-11-6-13-27(31(26)28)33(35)39/h3-7,9-14,16-19,29H,8,15,20-22H2,1-2H3,(H,34,38)/t29-/m0/s1.

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

N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 519.65 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 100690053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).