(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C29H32N4O6 — CID 87967124

About (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 87967124) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 87967124
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)C(NC(=O)c1nccc2ccccc12)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O6/c1-29(2,3)26(32-27(38)25-22-12-8-7-11-20(22)13-14-30-25)28(39)33(16-19-9-5-4-6-10-19)17-23(35)31-21(18-34)15-24(36)37/h4-14,18,21,26H,15-17H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t21-,26?/m0/s1
• InChIKey: LZLJFBVAOICKJI-GVNKFJBHSA-N
• XLogP: 2.57
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 87967124) is (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)(C)C(NC(=O)c1nccc2ccccc12)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1ccccc1.

What is the InChIKey of (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is LZLJFBVAOICKJI-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-29(2,3)26(32-27(38)25-22-12-8-7-11-20(22)13-14-30-25)28(39)33(16-19-9-5-4-6-10-19)17-23(35)31-21(18-34)15-24(36)37/h4-14,18,21,26H,15-17H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t21-,26?/m0/s1.

What are the key properties of (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87967124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).