(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

C33H43Br2N5O5S2 — CID 66891239

IUPAC(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
SMILESCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Br)c(Br)c3)C(C)C)C2=O)cs1
InChIInChI=1S/C33H43Br2N5O5S2/c1-21(2)17-39(47(44,45)26-11-12-27(34)28(35)16-26)19-30(41)29(15-24-9-7-6-8-10-24)37-32(42)31(22(3)4)40-14-13-38(33(40)43)18-25-20-46-23(5)36-25/h6-12,16,20-22,29-31,41H,13-15,17-19H2,1-5H3,(H,37,42)/t29-,30+,31-/m0/s1
InChIKeyUISCMHUDCVJOGZ-YPKYBTACSA-N
MW813.68 g/mol
LogP5.67
Rot. Bonds15

About (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

(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 (PubChem CID 66891239) has the molecular formula C33H43Br2N5O5S2 and a molecular weight of 813.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66891239
Molecular FormulaC33H43Br2N5O5S2
Molecular Weight813.68 g/mol
Exact Mass811.11
IUPAC Name(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
SMILESCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Br)c(Br)c3)C(C)C)C2=O)cs1
InChIInChI=1S/C33H43Br2N5O5S2/c1-21(2)17-39(47(44,45)26-11-12-27(34)28(35)16-26)19-30(41)29(15-24-9-7-6-8-10-24)37-32(42)31(22(3)4)40-14-13-38(33(40)43)18-25-20-46-23(5)36-25/h6-12,16,20-22,29-31,41H,13-15,17-19H2,1-5H3,(H,37,42)/t29-,30+,31-/m0/s1
InChIKeyUISCMHUDCVJOGZ-YPKYBTACSA-N
XLogP5.67
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.68
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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,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
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,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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Br)c(Br)c3)C(C)C)C2=O)cs1.
What is the InChIKey of (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?
The InChIKey is UISCMHUDCVJOGZ-YPKYBTACSA-N. The full InChI is InChI=1S/C33H43Br2N5O5S2/c1-21(2)17-39(47(44,45)26-11-12-27(34)28(35)16-26)19-30(41)29(15-24-9-7-6-8-10-24)37-32(42)31(22(3)4)40-14-13-38(33(40)43)18-25-20-46-23(5)36-25/h6-12,16,20-22,29-31,41H,13-15,17-19H2,1-5H3,(H,37,42)/t29-,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 813.68 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66891239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).