[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C36H30ClF2N5O5 — CID 66622288

About [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622288) has the molecular formula C36H30ClF2N5O5 and a molecular weight of 686.12 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622288
• Molecular Formula: C36H30ClF2N5O5
• Molecular Weight: 686.12 g/mol
• Exact Mass: 685.19
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CNC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C36H30ClF2N5O5/c1-22(45)44(42-19-27-8-5-9-31(39)33(27)37)30(21-49-36(48)43-32-17-28-16-29(38)15-14-26(28)18-40-32)20-41-35(47)25-12-10-24(11-13-25)34(46)23-6-3-2-4-7-23/h2-18,30,42H,19-21H2,1H3,(H,41,47)(H,40,43,48)/t30-/m0/s1
• InChIKey: QQFVWIZGBLTPHX-PMERELPUSA-N
• XLogP: 6.30
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622288) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CNC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is QQFVWIZGBLTPHX-PMERELPUSA-N. The full InChI is InChI=1S/C36H30ClF2N5O5/c1-22(45)44(42-19-27-8-5-9-31(39)33(27)37)30(21-49-36(48)43-32-17-28-16-29(38)15-14-26(28)18-40-32)20-41-35(47)25-12-10-24(11-13-25)34(46)23-6-3-2-4-7-23/h2-18,30,42H,19-21H2,1H3,(H,41,47)(H,40,43,48)/t30-/m0/s1.

What are the key properties of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 686.12 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).