[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid

C31H35ClN6O6S — CID 138732828

IUPAC[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)CC1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(NC(=O)O)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C31H35ClN6O6S/c1-29(2,3)17-31(22-10-7-20(8-11-22)13-14-30(4,5)45(6,43)44)26(40)38(27(36-31)35-28(41)42)25(16-39)21-9-12-23(32)24(15-21)37-19-33-18-34-37/h7-12,15,18-19,25,39H,16-17H2,1-6H3,(H,35,36)(H,41,42)/t25-,31?/m1/s1
InChIKeyJLIHHARXSGSSBG-KZQYXEPFSA-N
MW655.18 g/mol
LogP3.93
Rot. Bonds7

About [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid

[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid (PubChem CID 138732828) has the molecular formula C31H35ClN6O6S and a molecular weight of 655.18 g/mol. Its IUPAC name is [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid
PubChem CID138732828
Molecular FormulaC31H35ClN6O6S
Molecular Weight655.18 g/mol
Exact Mass654.20
IUPAC Name[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)CC1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(NC(=O)O)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C31H35ClN6O6S/c1-29(2,3)17-31(22-10-7-20(8-11-22)13-14-30(4,5)45(6,43)44)26(40)38(27(36-31)35-28(41)42)25(16-39)21-9-12-23(32)24(15-21)37-19-33-18-34-37/h7-12,15,18-19,25,39H,16-17H2,1-6H3,(H,35,36)(H,41,42)/t25-,31?/m1/s1
InChIKeyJLIHHARXSGSSBG-KZQYXEPFSA-N
XLogP3.93
TPSA167.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.18
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid?
The IUPAC name of [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid (CID 138732828) is [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid.
What is the SMILES notation for [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid?
The canonical SMILES for [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid is CC(C)(C)CC1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(NC(=O)O)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid?
The InChIKey is JLIHHARXSGSSBG-KZQYXEPFSA-N. The full InChI is InChI=1S/C31H35ClN6O6S/c1-29(2,3)17-31(22-10-7-20(8-11-22)13-14-30(4,5)45(6,43)44)26(40)38(27(36-31)35-28(41)42)25(16-39)21-9-12-23(32)24(15-21)37-19-33-18-34-37/h7-12,15,18-19,25,39H,16-17H2,1-6H3,(H,35,36)(H,41,42)/t25-,31?/m1/s1.
What are the key properties of [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid?
[1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid has a molecular weight of 655.18 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-2-yl]carbamic acid is sourced from PubChem (CID 138732828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).