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

C34H43ClF2N6O5S — CID 138552063

IUPAC[(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC(N)(C(=O)N[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C34H43ClF2N6O5S/c1-31(2,3)19-34(38,24-12-9-22(10-13-24)15-16-32(4,5)49(8,46)47)29(44)41-26(18-48-30(45)42-33(6,7)28(36)37)23-11-14-25(35)27(17-23)43-21-39-20-40-43/h9-14,17,20-21,26,28H,18-19,38H2,1-8H3,(H,41,44)(H,42,45)/t26-,34?/m1/s1
InChIKeyXAQXDYYIEBNASC-URAFEBPUSA-N
MW721.27 g/mol
LogP5.31
Rot. Bonds11

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

[(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138552063) has the molecular formula C34H43ClF2N6O5S and a molecular weight of 721.27 g/mol. Its IUPAC name is [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID138552063
Molecular FormulaC34H43ClF2N6O5S
Molecular Weight721.27 g/mol
Exact Mass720.27
IUPAC Name[(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC(N)(C(=O)N[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C34H43ClF2N6O5S/c1-31(2,3)19-34(38,24-12-9-22(10-13-24)15-16-32(4,5)49(8,46)47)29(44)41-26(18-48-30(45)42-33(6,7)28(36)37)23-11-14-25(35)27(17-23)43-21-39-20-40-43/h9-14,17,20-21,26,28H,18-19,38H2,1-8H3,(H,41,44)(H,42,45)/t26-,34?/m1/s1
InChIKeyXAQXDYYIEBNASC-URAFEBPUSA-N
XLogP5.31
TPSA158.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.27
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 138552063) is [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)CC(N)(C(=O)N[C@H](COC(=O)NC(C)(C)C(F)F)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is XAQXDYYIEBNASC-URAFEBPUSA-N. The full InChI is InChI=1S/C34H43ClF2N6O5S/c1-31(2,3)19-34(38,24-12-9-22(10-13-24)15-16-32(4,5)49(8,46)47)29(44)41-26(18-48-30(45)42-33(6,7)28(36)37)23-11-14-25(35)27(17-23)43-21-39-20-40-43/h9-14,17,20-21,26,28H,18-19,38H2,1-8H3,(H,41,44)(H,42,45)/t26-,34?/m1/s1.
What are the key properties of [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 721.27 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-amino-4,4-dimethyl-2-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]pentanoyl]amino]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138552063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).