[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C35H44ClF2N7O5S — CID 139305937

IUPAC[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1)[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1
InChIInChI=1S/C35H44ClF2N7O5S/c1-33(2,3)17-18-41-31(39)45(29(46)24-11-9-23(10-12-24)15-16-34(4,5)51(8,48)49)28(20-50-32(47)43-35(6,7)30(37)38)25-13-14-26(36)27(19-25)44-22-40-21-42-44/h9-14,19,21-22,28,30H,17-18,20H2,1-8H3,(H2,39,41)(H,43,47)/t28-/m1/s1
InChIKeySLRCBLNZZLHPJF-MUUNZHRXSA-N
MW748.30 g/mol
LogP5.80
Rot. Bonds11

About [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 139305937) has the molecular formula C35H44ClF2N7O5S and a molecular weight of 748.30 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID139305937
Molecular FormulaC35H44ClF2N7O5S
Molecular Weight748.30 g/mol
Exact Mass747.28
IUPAC Name[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1)[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1
InChIInChI=1S/C35H44ClF2N7O5S/c1-33(2,3)17-18-41-31(39)45(29(46)24-11-9-23(10-12-24)15-16-34(4,5)51(8,48)49)28(20-50-32(47)43-35(6,7)30(37)38)25-13-14-26(36)27(19-25)44-22-40-21-42-44/h9-14,19,21-22,28,30H,17-18,20H2,1-8H3,(H2,39,41)(H,43,47)/t28-/m1/s1
InChIKeySLRCBLNZZLHPJF-MUUNZHRXSA-N
XLogP5.80
TPSA161.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.30
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 139305937) is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1)[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1.
What is the InChIKey of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is SLRCBLNZZLHPJF-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H44ClF2N7O5S/c1-33(2,3)17-18-41-31(39)45(29(46)24-11-9-23(10-12-24)15-16-34(4,5)51(8,48)49)28(20-50-32(47)43-35(6,7)30(37)38)25-13-14-26(36)27(19-25)44-22-40-21-42-44/h9-14,19,21-22,28,30H,17-18,20H2,1-8H3,(H2,39,41)(H,43,47)/t28-/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 748.30 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)benzoyl]amino]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 139305937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).