[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid

C25H26N4O6S — CID 143182027

IUPAC[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
SMILESCOc1ccc([C@@H](NC(=O)O)C(=O)N[C@H](C(=O)Nc2nc(C(C)=O)cs2)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O6S/c1-14(16-7-5-4-6-8-16)20(22(31)29-24-26-19(13-36-24)15(2)30)27-23(32)21(28-25(33)34)17-9-11-18(35-3)12-10-17/h4-14,20-21,28H,1-3H3,(H,27,32)(H,33,34)(H,26,29,31)/t14-,20-,21+/m0/s1
InChIKeyJMKIYDMLMITAPZ-SZFUDVHCSA-N
MW510.57 g/mol
LogP3.59
Rot. Bonds10

About [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid

[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid (PubChem CID 143182027) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
PubChem CID143182027
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
SMILESCOc1ccc([C@@H](NC(=O)O)C(=O)N[C@H](C(=O)Nc2nc(C(C)=O)cs2)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O6S/c1-14(16-7-5-4-6-8-16)20(22(31)29-24-26-19(13-36-24)15(2)30)27-23(32)21(28-25(33)34)17-9-11-18(35-3)12-10-17/h4-14,20-21,28H,1-3H3,(H,27,32)(H,33,34)(H,26,29,31)/t14-,20-,21+/m0/s1
InChIKeyJMKIYDMLMITAPZ-SZFUDVHCSA-N
XLogP3.59
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid with MolForge

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Related Compounds

2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 152678469
methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 86603389
methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87714399
2-(6-methoxynaphthalen-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 176908756
2-(4-methoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3663502
(2S,3S)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
CID 90787626
methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate
CID 163799932
N-(4-acetyl-1,3-thiazol-2-yl)-2-(azetidin-3-yl)propanamide
CID 116678104
(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 11613491
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
N-(4-acetyl-1,3-thiazol-2-yl)-4-propan-2-ylbenzamide
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N-(4-acetyl-1,3-thiazol-2-yl)-2-pyrazol-1-ylpropanamide
CID 134048750

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid (CID 143182027) is [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid is COc1ccc([C@@H](NC(=O)O)C(=O)N[C@H](C(=O)Nc2nc(C(C)=O)cs2)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid?
The InChIKey is JMKIYDMLMITAPZ-SZFUDVHCSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-14(16-7-5-4-6-8-16)20(22(31)29-24-26-19(13-36-24)15(2)30)27-23(32)21(28-25(33)34)17-9-11-18(35-3)12-10-17/h4-14,20-21,28H,1-3H3,(H,27,32)(H,33,34)(H,26,29,31)/t14-,20-,21+/m0/s1.
What are the key properties of [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid?
[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid has a molecular weight of 510.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 143182027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).