(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid

C30H28ClN3O5 — CID 59916096

About (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid

(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid (PubChem CID 59916096) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid
• PubChem CID: 59916096
• Molecular Formula: C30H28ClN3O5
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.17
• IUPAC Name: (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid
• SMILES: [C-]#[N+]CC1Cc2cc(C)c(C)cc2CN1C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C30H28ClN3O5/c1-18-12-21-15-23(16-32-3)34(17-22(21)13-19(18)2)30(38)39-24-10-8-20(9-11-24)14-27(29(36)37)33-28(35)25-6-4-5-7-26(25)31/h4-13,23,27H,14-17H2,1-2H3,(H,33,35)(H,36,37)/t23?,27-/m0/s1
• InChIKey: WBBWURQRFOTQIR-JVHFYALYSA-N
• XLogP: 5.23
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid (CID 59916096) is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid is [C-]#[N+]CC1Cc2cc(C)c(C)cc2CN1C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid?

The InChIKey is WBBWURQRFOTQIR-JVHFYALYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-18-12-21-15-23(16-32-3)34(17-22(21)13-19(18)2)30(38)39-24-10-8-20(9-11-24)14-27(29(36)37)33-28(35)25-6-4-5-7-26(25)31/h4-13,23,27H,14-17H2,1-2H3,(H,33,35)(H,36,37)/t23?,27-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid?

(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 546.02 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 59916096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).