[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate

C32H36ClF2N7O3S — CID 138551969

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate
SMILESCNC(=S)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C32H36ClF2N7O3S/c1-31(2,3)17-32(21-8-5-18(6-9-21)20-14-38-41(15-20)28(34)35)27(43)42(29(36)40-32)25(16-45-30(44)39-22-10-11-22)19-7-12-24(33)23(13-19)26(46)37-4/h5-9,12-15,22,25,28H,10-11,16-17H2,1-4H3,(H2,36,40)(H,37,46)(H,39,44)/t25-,32-/m1/s1
InChIKeyALYXKBDBPCJLHD-NLGDKJDOSA-N
MW672.20 g/mol
LogP5.91
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate (PubChem CID 138551969) has the molecular formula C32H36ClF2N7O3S and a molecular weight of 672.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate
PubChem CID138551969
Molecular FormulaC32H36ClF2N7O3S
Molecular Weight672.20 g/mol
Exact Mass671.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate
SMILESCNC(=S)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C32H36ClF2N7O3S/c1-31(2,3)17-32(21-8-5-18(6-9-21)20-14-38-41(15-20)28(34)35)27(43)42(29(36)40-32)25(16-45-30(44)39-22-10-11-22)19-7-12-24(33)23(13-19)26(46)37-4/h5-9,12-15,22,25,28H,10-11,16-17H2,1-4H3,(H2,36,40)(H,37,46)(H,39,44)/t25-,32-/m1/s1
InChIKeyALYXKBDBPCJLHD-NLGDKJDOSA-N
XLogP5.91
TPSA126.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.20
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate (CID 138551969) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate is CNC(=S)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate?
The InChIKey is ALYXKBDBPCJLHD-NLGDKJDOSA-N. The full InChI is InChI=1S/C32H36ClF2N7O3S/c1-31(2,3)17-32(21-8-5-18(6-9-21)20-14-38-41(15-20)28(34)35)27(43)42(29(36)40-32)25(16-45-30(44)39-22-10-11-22)19-7-12-24(33)23(13-19)26(46)37-4/h5-9,12-15,22,25,28H,10-11,16-17H2,1-4H3,(H2,36,40)(H,37,46)(H,39,44)/t25-,32-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate has a molecular weight of 672.20 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 138551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).