(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

C35H48N6O6S2 — CID 5278360

IUPAC(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
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1
InChIInChI=1S/C35H48N6O6S2/c1-23(2)19-40(49(46,47)30-14-12-28(13-15-30)36-25(5)42)21-32(43)31(18-27-10-8-7-9-11-27)38-34(44)33(24(3)4)41-17-16-39(35(41)45)20-29-22-48-26(6)37-29/h7-15,22-24,31-33,43H,16-21H2,1-6H3,(H,36,42)(H,38,44)/t31-,32+,33-/m0/s1
InChIKeyYEVSHOXETFGJQT-DSPMFFIESA-N
MW712.94 g/mol
LogP4.11
Rot. Bonds16

About (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

(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 (PubChem CID 5278360) has the molecular formula C35H48N6O6S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5278360
Molecular FormulaC35H48N6O6S2
Molecular Weight712.94 g/mol
Exact Mass712.31
IUPAC Name(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
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1
InChIInChI=1S/C35H48N6O6S2/c1-23(2)19-40(49(46,47)30-14-12-28(13-15-30)36-25(5)42)21-32(43)31(18-27-10-8-7-9-11-27)38-34(44)33(24(3)4)41-17-16-39(35(41)45)20-29-22-48-26(6)37-29/h7-15,22-24,31-33,43H,16-21H2,1-6H3,(H,36,42)(H,38,44)/t31-,32+,33-/m0/s1
InChIKeyYEVSHOXETFGJQT-DSPMFFIESA-N
XLogP4.11
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.94
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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)-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,3R)-3-hydroxy-4-[[4-[(E)-methoxyiminomethyl]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 11821078
(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
(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-(ethylcarbamoylamino)-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 140559438
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YEVSHOXETFGJQT-DSPMFFIESA-N. The full InChI is InChI=1S/C35H48N6O6S2/c1-23(2)19-40(49(46,47)30-14-12-28(13-15-30)36-25(5)42)21-32(43)31(18-27-10-8-7-9-11-27)38-34(44)33(24(3)4)41-17-16-39(35(41)45)20-29-22-48-26(6)37-29/h7-15,22-24,31-33,43H,16-21H2,1-6H3,(H,36,42)(H,38,44)/t31-,32+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.94 g/mol, XLogP of 4.11, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5278360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).