N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

C34H47N5O7S2 — CID 140559307

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(CO)n3)C2=O)cc1
InChIInChI=1S/C34H47N5O7S2/c1-23(2)18-38(48(44,45)28-13-11-27(46-5)12-14-28)20-30(41)29(17-25-9-7-6-8-10-25)36-33(42)32(24(3)4)39-16-15-37(34(39)43)19-26-22-47-31(21-40)35-26/h6-14,22-24,29-30,32,40-41H,15-21H2,1-5H3,(H,36,42)/t29-,30+,32?/m0/s1
InChIKeyBXJJFWRSLJXLFI-CVTMBVITSA-N
MW701.91 g/mol
LogP3.34
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 140559307) has the molecular formula C34H47N5O7S2 and a molecular weight of 701.91 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
PubChem CID140559307
Molecular FormulaC34H47N5O7S2
Molecular Weight701.91 g/mol
Exact Mass701.29
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(CO)n3)C2=O)cc1
InChIInChI=1S/C34H47N5O7S2/c1-23(2)18-38(48(44,45)28-13-11-27(46-5)12-14-28)20-30(41)29(17-25-9-7-6-8-10-25)36-33(42)32(24(3)4)39-16-15-37(34(39)43)19-26-22-47-31(21-40)35-26/h6-14,22-24,29-30,32,40-41H,15-21H2,1-5H3,(H,36,42)/t29-,30+,32?/m0/s1
InChIKeyBXJJFWRSLJXLFI-CVTMBVITSA-N
XLogP3.34
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.91
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide with MolForge

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Related Compounds

2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 140559306
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
CID 66891465
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide
CID 66891315
(2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
CID 66891909
(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
(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,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 87193738
(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
2-[3-[[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
CID 140559435
(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-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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (CID 140559307) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(CO)n3)C2=O)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?
The InChIKey is BXJJFWRSLJXLFI-CVTMBVITSA-N. The full InChI is InChI=1S/C34H47N5O7S2/c1-23(2)18-38(48(44,45)28-13-11-27(46-5)12-14-28)20-30(41)29(17-25-9-7-6-8-10-25)36-33(42)32(24(3)4)39-16-15-37(34(39)43)19-26-22-47-31(21-40)35-26/h6-14,22-24,29-30,32,40-41H,15-21H2,1-5H3,(H,36,42)/t29-,30+,32?/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 701.91 g/mol, XLogP of 3.34, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 140559307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).