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

C31H37ClF2N4O5 — CID 162165246

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

[5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 162165246) has the molecular formula C31H37ClF2N4O5 and a molecular weight of 619.11 g/mol. Its IUPAC name is [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 162165246
• Molecular Formula: C31H37ClF2N4O5
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.24
• IUPAC Name: [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCCCCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl
• InChI: InChI=1S/C31H37ClF2N4O5/c1-19(2)29(35)30(40)42-14-5-4-8-24(38(3)27(39)13-11-20-7-6-9-25(34)28(20)32)18-43-31(41)37-26-16-22-15-23(33)12-10-21(22)17-36-26/h6-7,9-10,12,15-17,19,24,29H,4-5,8,11,13-14,18,35H2,1-3H3,(H,36,37,41)/t24?,29-/m0/s1
• InChIKey: ZNAOYTCDLRQDFH-PEFOLFAWSA-N
• XLogP: 5.87
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate (CID 162165246) is [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCCCCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl.

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

The InChIKey is ZNAOYTCDLRQDFH-PEFOLFAWSA-N. The full InChI is InChI=1S/C31H37ClF2N4O5/c1-19(2)29(35)30(40)42-14-5-4-8-24(38(3)27(39)13-11-20-7-6-9-25(34)28(20)32)18-43-31(41)37-26-16-22-15-23(33)12-10-21(22)17-36-26/h6-7,9-10,12,15-17,19,24,29H,4-5,8,11,13-14,18,35H2,1-3H3,(H,36,37,41)/t24?,29-/m0/s1.

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

[5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 619.11 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 162165246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).