tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate

C30H36ClF2N5O5 — CID 149085090

About tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate

tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate (PubChem CID 149085090) has the molecular formula C30H36ClF2N5O5 and a molecular weight of 620.10 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
• PubChem CID: 149085090
• Molecular Formula: C30H36ClF2N5O5
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C30H36ClF2N5O5/c1-30(2,3)43-28(40)34-13-6-5-9-23(38(4)27(39)36-17-20-8-7-10-24(33)26(20)31)18-42-29(41)37-25-15-21-14-22(32)12-11-19(21)16-35-25/h7-8,10-12,14-16,23H,5-6,9,13,17-18H2,1-4H3,(H,34,40)(H,36,39)(H,35,37,41)/t23-/m0/s1
• InChIKey: QRCASSVXWNOWIX-QHCPKHFHSA-N
• XLogP: 6.62
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate (CID 149085090) is tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate?

The InChIKey is QRCASSVXWNOWIX-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36ClF2N5O5/c1-30(2,3)43-28(40)34-13-6-5-9-23(38(4)27(39)36-17-20-8-7-10-24(33)26(20)31)18-42-29(41)37-25-15-21-14-22(32)12-11-19(21)16-35-25/h7-8,10-12,14-16,23H,5-6,9,13,17-18H2,1-4H3,(H,34,40)(H,36,39)(H,35,37,41)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate?

tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate has a molecular weight of 620.10 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate is sourced from PubChem (CID 149085090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).