benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate

C33H32ClF4N5O5 — CID 91005589

About benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate

benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate (PubChem CID 91005589) has the molecular formula C33H32ClF4N5O5 and a molecular weight of 690.09 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
• PubChem CID: 91005589
• Molecular Formula: C33H32ClF4N5O5
• Molecular Weight: 690.09 g/mol
• Exact Mass: 689.20
• IUPAC Name: benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
• SMILES: O=C(CNCc1cccc(F)c1Cl)N[C@@H](CCC(NC(=O)OCc1ccccc1)C(F)F)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C33H32ClF4N5O5/c34-30-22(7-4-8-26(30)36)15-39-17-29(44)41-25(11-12-27(31(37)38)42-32(45)47-18-20-5-2-1-3-6-20)19-48-33(46)43-28-14-23-13-24(35)10-9-21(23)16-40-28/h1-10,13-14,16,25,27,31,39H,11-12,15,17-19H2,(H,41,44)(H,42,45)(H,40,43,46)/t25-,27?/m0/s1
• InChIKey: QCZHTJGAXLZKJE-PVCWFJFTSA-N
• XLogP: 6.33
• TPSA: 130.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate (CID 91005589) is benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate is O=C(CNCc1cccc(F)c1Cl)N[C@@H](CCC(NC(=O)OCc1ccccc1)C(F)F)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate?

The InChIKey is QCZHTJGAXLZKJE-PVCWFJFTSA-N. The full InChI is InChI=1S/C33H32ClF4N5O5/c34-30-22(7-4-8-26(30)36)15-39-17-29(44)41-25(11-12-27(31(37)38)42-32(45)47-18-20-5-2-1-3-6-20)19-48-33(46)43-28-14-23-13-24(35)10-9-21(23)16-40-28/h1-10,13-14,16,25,27,31,39H,11-12,15,17-19H2,(H,41,44)(H,42,45)(H,40,43,46)/t25-,27?/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate?

benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate has a molecular weight of 690.09 g/mol, XLogP of 6.33, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate is sourced from PubChem (CID 91005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).