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

C25H27ClF2N6O4 — CID 66621928

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

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66621928) has the molecular formula C25H27ClF2N6O4 and a molecular weight of 548.98 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66621928
• Molecular Formula: C25H27ClF2N6O4
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCNC(=O)CN)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C25H27ClF2N6O4/c1-15(35)34(32-13-17-3-2-4-21(28)24(17)26)20(7-8-30-23(36)11-29)14-38-25(37)33-22-10-18-9-19(27)6-5-16(18)12-31-22/h2-6,9-10,12,20,32H,7-8,11,13-14,29H2,1H3,(H,30,36)(H,31,33,37)/t20-/m0/s1
• InChIKey: BZYIPCAOYPGRBJ-FQEVSTJZSA-N
• XLogP: 3.10
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
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]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66621928) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

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

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCNC(=O)CN)COC(=O)Nc1cc2cc(F)ccc2cn1.

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

The InChIKey is BZYIPCAOYPGRBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClF2N6O4/c1-15(35)34(32-13-17-3-2-4-21(28)24(17)26)20(7-8-30-23(36)11-29)14-38-25(37)33-22-10-18-9-19(27)6-5-16(18)12-31-22/h2-6,9-10,12,20,32H,7-8,11,13-14,29H2,1H3,(H,30,36)(H,31,33,37)/t20-/m0/s1.

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

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 548.98 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 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]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66621928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).