N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C33H42Cl3N5O5S2 — CID 140559514

IUPACN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCc1nc(CN2CCN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C(C)C)C2=O)cs1
InChIInChI=1S/C33H42Cl3N5O5S2/c1-20(2)16-40(48(45,46)31-26(35)14-24(34)15-27(31)36)18-29(42)28(13-23-9-7-6-8-10-23)38-32(43)30(21(3)4)41-12-11-39(33(41)44)17-25-19-47-22(5)37-25/h6-10,14-15,19-21,28-30,42H,11-13,16-18H2,1-5H3,(H,38,43)/t28-,29+,30?/m0/s1
InChIKeyMXZPMMMTJRWWPR-UOCPRXARSA-N
MW759.22 g/mol
LogP6.11
Rot. Bonds15

About N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 140559514) has the molecular formula C33H42Cl3N5O5S2 and a molecular weight of 759.22 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
PubChem CID140559514
Molecular FormulaC33H42Cl3N5O5S2
Molecular Weight759.22 g/mol
Exact Mass757.17
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCc1nc(CN2CCN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C(C)C)C2=O)cs1
InChIInChI=1S/C33H42Cl3N5O5S2/c1-20(2)16-40(48(45,46)31-26(35)14-24(34)15-27(31)36)18-29(42)28(13-23-9-7-6-8-10-23)38-32(43)30(21(3)4)41-12-11-39(33(41)44)17-25-19-47-22(5)37-25/h6-10,14-15,19-21,28-30,42H,11-13,16-18H2,1-5H3,(H,38,43)/t28-,29+,30?/m0/s1
InChIKeyMXZPMMMTJRWWPR-UOCPRXARSA-N
XLogP6.11
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.22
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-4-[(3,4-dibromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66891239
(2S)-N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 5278360
(2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66889028
(2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66891759
N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 140559281
N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 140559362
N-[(2S,3R)-4-[(3-ethyl-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 140559510
(2S)-N-[(2S,3S)-4-[(3-fluoro-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66891837
(2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66890919
N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 140559687
benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate
CID 87192474
(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 66890538

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 140559514) is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1nc(CN2CCN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C(C)C)C2=O)cs1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The InChIKey is MXZPMMMTJRWWPR-UOCPRXARSA-N. The full InChI is InChI=1S/C33H42Cl3N5O5S2/c1-20(2)16-40(48(45,46)31-26(35)14-24(34)15-27(31)36)18-29(42)28(13-23-9-7-6-8-10-23)38-32(43)30(21(3)4)41-12-11-39(33(41)44)17-25-19-47-22(5)37-25/h6-10,14-15,19-21,28-30,42H,11-13,16-18H2,1-5H3,(H,38,43)/t28-,29+,30?/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 759.22 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,4,6-trichlorophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).