N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H33Cl2N5O5 — CID 170258236

About N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 170258236) has the molecular formula C32H33Cl2N5O5 and a molecular weight of 638.55 g/mol. Its IUPAC name is N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 170258236
• Molecular Formula: C32H33Cl2N5O5
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.19
• IUPAC Name: N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NC(=O)NCCC[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H33Cl2N5O5/c33-24-13-12-23(18-25(24)34)37-30(42)26(11-6-16-36-32(35)44)38-31(43)27-17-21-9-4-5-10-22(21)19-39(27)29(41)15-14-28(40)20-7-2-1-3-8-20/h1-5,7-10,12-13,18,26-27H,6,11,14-17,19H2,(H,37,42)(H,38,43)(H3,35,36,44)/t26-,27?/m0/s1
• InChIKey: VWSMARFKUKRCAQ-QBHOUYDASA-N
• XLogP: 4.48
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 170258236) is N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)NCCC[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VWSMARFKUKRCAQ-QBHOUYDASA-N. The full InChI is InChI=1S/C32H33Cl2N5O5/c33-24-13-12-23(18-25(24)34)37-30(42)26(11-6-16-36-32(35)44)38-31(43)27-17-21-9-4-5-10-22(21)19-39(27)29(41)15-14-28(40)20-7-2-1-3-8-20/h1-5,7-10,12-13,18,26-27H,6,11,14-17,19H2,(H,37,42)(H,38,43)(H3,35,36,44)/t26-,27?/m0/s1.

What are the key properties of N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 638.55 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(carbamoylamino)-1-(3,4-dichloroanilino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 170258236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).