[benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

C26H28Cl2N4O5 — CID 175427102

About [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

[benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (PubChem CID 175427102) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
• PubChem CID: 175427102
• Molecular Formula: C26H28Cl2N4O5
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.14
• IUPAC Name: [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
• SMILES: CNC(=O)N(Cc1ccccc1)OC(=O)[C@H](C)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O
• InChI: InChI=1S/C26H28Cl2N4O5/c1-15(25(35)37-32(26(36)29-2)14-16-6-4-3-5-7-16)30-23(33)21-20(27)12-19-18(22(21)28)10-11-31(24(19)34)13-17-8-9-17/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,29,36)(H,30,33)/t15-/m0/s1
• InChIKey: OYCVNOIULVUCNA-HNNXBMFYSA-N
• XLogP: 3.82
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (CID 175427102) is [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.

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

The canonical SMILES for [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is CNC(=O)N(Cc1ccccc1)OC(=O)[C@H](C)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O.

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

The InChIKey is OYCVNOIULVUCNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5/c1-15(25(35)37-32(26(36)29-2)14-16-6-4-3-5-7-16)30-23(33)21-20(27)12-19-18(22(21)28)10-11-31(24(19)34)13-17-8-9-17/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,29,36)(H,30,33)/t15-/m0/s1.

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

[benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate has a molecular weight of 547.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [benzyl(methylcarbamoyl)amino] (2S)-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is sourced from PubChem (CID 175427102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).