[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C26H31ClF2N6O5S — CID 91232360

About [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 91232360) has the molecular formula C26H31ClF2N6O5S and a molecular weight of 613.09 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 91232360
• Molecular Formula: C26H31ClF2N6O5S
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.17
• IUPAC Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C)S(=O)(=O)NCCC[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)NC(=O)CNCc1cccc(F)c1Cl
• InChI: InChI=1S/C26H31ClF2N6O5S/c1-35(2)41(38,39)32-10-4-6-21(33-24(36)15-30-13-18-5-3-7-22(29)25(18)27)16-40-26(37)34-23-12-19-11-20(28)9-8-17(19)14-31-23/h3,5,7-9,11-12,14,21,30,32H,4,6,10,13,15-16H2,1-2H3,(H,33,36)(H,31,34,37)/t21-/m0/s1
• InChIKey: LZAYYJXYDJMLOZ-NRFANRHFSA-N
• XLogP: 3.17
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
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 [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 91232360) is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C)S(=O)(=O)NCCC[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)NC(=O)CNCc1cccc(F)c1Cl.

What is the InChIKey of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is LZAYYJXYDJMLOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClF2N6O5S/c1-35(2)41(38,39)32-10-4-6-21(33-24(36)15-30-13-18-5-3-7-22(29)25(18)27)16-40-26(37)34-23-12-19-11-20(28)9-8-17(19)14-31-23/h3,5,7-9,11-12,14,21,30,32H,4,6,10,13,15-16H2,1-2H3,(H,33,36)(H,31,34,37)/t21-/m0/s1.

What are the key properties of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 613.09 g/mol, XLogP of 3.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 91232360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).