[(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate

C25H27ClF2N4O4 — CID 140542300

About [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate (PubChem CID 140542300) has the molecular formula C25H27ClF2N4O4 and a molecular weight of 520.96 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 140542300
• Molecular Formula: C25H27ClF2N4O4
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.17
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1ccc(F)cc1Cl)[C@H](COC(=O)Nc1cc2c(F)cccc2cn1)CC(C)(C)O
• InChI: InChI=1S/C25H27ClF2N4O4/c1-15(33)32(30-13-17-7-8-18(27)9-21(17)26)19(11-25(2,3)35)14-36-24(34)31-23-10-20-16(12-29-23)5-4-6-22(20)28/h4-10,12,19,30,35H,11,13-14H2,1-3H3,(H,29,31,34)/t19-/m0/s1
• InChIKey: URKPWFMYRUPPDS-IBGZPJMESA-N
• XLogP: 4.80
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate (CID 140542300) is [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1ccc(F)cc1Cl)[C@H](COC(=O)Nc1cc2c(F)cccc2cn1)CC(C)(C)O.

What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is URKPWFMYRUPPDS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClF2N4O4/c1-15(33)32(30-13-17-7-8-18(27)9-21(17)26)19(11-25(2,3)35)14-36-24(34)31-23-10-20-16(12-29-23)5-4-6-22(20)28/h4-10,12,19,30,35H,11,13-14H2,1-3H3,(H,29,31,34)/t19-/m0/s1.

What are the key properties of [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 520.96 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 140542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).