[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate

C30H36ClF2N5O5 — CID 66622635

About [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate

[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 66622635) has the molecular formula C30H36ClF2N5O5 and a molecular weight of 620.10 g/mol. Its IUPAC name is [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 66622635
• Molecular Formula: C30H36ClF2N5O5
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCCOC(=O)[C@H](N)C(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C30H36ClF2N5O5/c1-18(2)28(34)29(40)42-12-5-4-8-24(38(19(3)39)36-16-21-7-6-9-25(33)27(21)31)17-43-30(41)37-26-14-22-13-23(32)11-10-20(22)15-35-26/h6-7,9-11,13-15,18,24,28,36H,4-5,8,12,16-17,34H2,1-3H3,(H,35,37,41)/t24-,28+/m0/s1
• InChIKey: BKHYSGZZYRHTKO-RBJSKKJNSA-N
• XLogP: 5.33
• TPSA: 135.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate (CID 66622635) is [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCCOC(=O)[C@H](N)C(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate?

The InChIKey is BKHYSGZZYRHTKO-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H36ClF2N5O5/c1-18(2)28(34)29(40)42-12-5-4-8-24(38(19(3)39)36-16-21-7-6-9-25(33)27(21)31)17-43-30(41)37-26-14-22-13-23(32)11-10-20(22)15-35-26/h6-7,9-11,13-15,18,24,28,36H,4-5,8,12,16-17,34H2,1-3H3,(H,35,37,41)/t24-,28+/m0/s1.

What are the key properties of [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate?

[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 620.10 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 66622635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).