[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C24H26ClF2N4O8P — CID 66622577

About [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622577) has the molecular formula C24H26ClF2N4O8P and a molecular weight of 602.92 g/mol. Its IUPAC name is [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622577
• Molecular Formula: C24H26ClF2N4O8P
• Molecular Weight: 602.92 g/mol
• Exact Mass: 602.11
• IUPAC Name: [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C24H26ClF2N4O8P/c1-14(32)31(29-11-16-3-2-4-21(27)23(16)25)19(9-20(33)13-39-40(35,36)37)12-38-24(34)30-22-8-17-7-18(26)6-5-15(17)10-28-22/h2-8,10,19-20,29,33H,9,11-13H2,1H3,(H,28,30,34)(H2,35,36,37)/t19-,20+/m0/s1
• InChIKey: VQGVPNKQIIOIOO-VQTJNVASSA-N
• XLogP: 3.50
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.92
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622577) is [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is VQGVPNKQIIOIOO-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26ClF2N4O8P/c1-14(32)31(29-11-16-3-2-4-21(27)23(16)25)19(9-20(33)13-39-40(35,36)37)12-38-24(34)30-22-8-17-7-18(26)6-5-15(17)10-28-22/h2-8,10,19-20,29,33H,9,11-13H2,1H3,(H,28,30,34)(H2,35,36,37)/t19-,20+/m0/s1.

What are the key properties of [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 602.92 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).