benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

C35H34Cl2N4O5 — CID 157035586

About benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (PubChem CID 157035586) has the molecular formula C35H34Cl2N4O5 and a molecular weight of 661.59 g/mol. Its IUPAC name is benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
• PubChem CID: 157035586
• Molecular Formula: C35H34Cl2N4O5
• Molecular Weight: 661.59 g/mol
• Exact Mass: 660.19
• IUPAC Name: benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
• SMILES: CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC#CC1CC1)C2=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H34Cl2N4O5/c1-40(21-24-9-4-2-5-10-24)35(45)38-20-29(34(44)46-22-25-11-6-3-7-12-25)39-32(42)30-28(36)19-27-26(31(30)37)16-18-41(33(27)43)17-8-13-23-14-15-23/h2-7,9-12,19,23,29H,14-18,20-22H2,1H3,(H,38,45)(H,39,42)/t29-/m0/s1
• InChIKey: HNSWWSSXRLQSOM-LJAQVGFWSA-N
• XLogP: 5.09
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?

The IUPAC name of benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (CID 157035586) is benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC#CC1CC1)C2=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?

The InChIKey is HNSWWSSXRLQSOM-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H34Cl2N4O5/c1-40(21-24-9-4-2-5-10-24)35(45)38-20-29(34(44)46-22-25-11-6-3-7-12-25)39-32(42)30-28(36)19-27-26(31(30)37)16-18-41(33(27)43)17-8-13-23-14-15-23/h2-7,9-12,19,23,29H,14-18,20-22H2,1H3,(H,38,45)(H,39,42)/t29-/m0/s1.

What are the key properties of benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?

benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate has a molecular weight of 661.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is sourced from PubChem (CID 157035586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).