[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate

C37H36ClF2N5O5S — CID 138732761

IUPAC[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[C@H](c1ccc(Cl)c(-c2ncc(-c3ccccc3)s2)c1)N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H36ClF2N5O5S/c1-36(2,3)50-34(47)42-33-43-37(23-12-13-23,24-16-25(39)18-26(40)17-24)32(46)45(33)29(20-49-35(48)44(4)5)22-11-14-28(38)27(15-22)31-41-19-30(51-31)21-9-7-6-8-10-21/h6-11,14-19,23,29H,12-13,20H2,1-5H3,(H,42,43,47)/t29-,37-/m1/s1
InChIKeyDSTQKSVHSALINK-DBLACVQGSA-N
MW736.24 g/mol
LogP8.18
Rot. Bonds8

About [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate

[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate (PubChem CID 138732761) has the molecular formula C37H36ClF2N5O5S and a molecular weight of 736.24 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate
PubChem CID138732761
Molecular FormulaC37H36ClF2N5O5S
Molecular Weight736.24 g/mol
Exact Mass735.21
IUPAC Name[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[C@H](c1ccc(Cl)c(-c2ncc(-c3ccccc3)s2)c1)N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H36ClF2N5O5S/c1-36(2,3)50-34(47)42-33-43-37(23-12-13-23,24-16-25(39)18-26(40)17-24)32(46)45(33)29(20-49-35(48)44(4)5)22-11-14-28(38)27(15-22)31-41-19-30(51-31)21-9-7-6-8-10-21/h6-11,14-19,23,29H,12-13,20H2,1-5H3,(H,42,43,47)/t29-,37-/m1/s1
InChIKeyDSTQKSVHSALINK-DBLACVQGSA-N
XLogP8.18
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.24
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-6-[(1S)-1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]-2-(dimethylcarbamoyloxy)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 155094558
[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate
CID 138732959
tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate
CID 138732688
tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 138732950
tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 139305809
[(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid
CID 155213343
[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1-methylimidazol-2-yl)phenyl]ethyl] N,N-dimethylcarbamate
CID 138552449
[(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
CID 155258408
[(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 162037725
methyl 2-chloro-5-[1-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-hydroxyethyl]benzoate
CID 138732790
[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
CID 138732792
[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
CID 155094538

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate (CID 138732761) is [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate is CN(C)C(=O)OC[C@H](c1ccc(Cl)c(-c2ncc(-c3ccccc3)s2)c1)N1C(=O)[C@](c2cc(F)cc(F)c2)(C2CC2)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The InChIKey is DSTQKSVHSALINK-DBLACVQGSA-N. The full InChI is InChI=1S/C37H36ClF2N5O5S/c1-36(2,3)50-34(47)42-33-43-37(23-12-13-23,24-16-25(39)18-26(40)17-24)32(46)45(33)29(20-49-35(48)44(4)5)22-11-14-28(38)27(15-22)31-41-19-30(51-31)21-9-7-6-8-10-21/h6-11,14-19,23,29H,12-13,20H2,1-5H3,(H,42,43,47)/t29-,37-/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate?
[(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate has a molecular weight of 736.24 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-2-[(4R)-4-cyclopropyl-4-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoimidazol-1-yl]ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 138732761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).