(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

C31H37N3O3 — CID 100685555

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (PubChem CID 100685555) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• PubChem CID: 100685555
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C31H37N3O3/c1-5-22(4)32-30(36)26(6-2)34(20-23-17-15-21(3)16-18-23)28(35)14-9-19-33-27-13-8-11-24-10-7-12-25(29(24)27)31(33)37/h7-8,10-13,15-18,22,26H,5-6,9,14,19-20H2,1-4H3,(H,32,36)/t22-,26+/m0/s1
• InChIKey: GUXPEKBEULESBP-BKMJKUGQSA-N
• XLogP: 5.61
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (CID 100685555) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The InChIKey is GUXPEKBEULESBP-BKMJKUGQSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-5-22(4)32-30(36)26(6-2)34(20-23-17-15-21(3)16-18-23)28(35)14-9-19-33-27-13-8-11-24-10-7-12-25(29(24)27)31(33)37/h7-8,10-13,15-18,22,26H,5-6,9,14,19-20H2,1-4H3,(H,32,36)/t22-,26+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide has a molecular weight of 499.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 100685555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).