2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid

C28H32N4O6S2 — CID 152678469

IUPAC2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc2nc(C(=O)O)cs2)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O6S2/c1-16(17-9-7-6-8-10-17)21(23(33)32-26-29-20(15-40-26)25(35)36)30-24(34)22(31-27(37)38-28(2,3)4)18-11-13-19(39-5)14-12-18/h6-16,21-22H,1-5H3,(H,30,34)(H,31,37)(H,35,36)(H,29,32,33)/t16-,21-,22?/m0/s1
InChIKeyZNABCFCJACKNBG-HYAAYGGESA-N
MW584.72 g/mol
LogP5.06
Rot. Bonds10

About 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 152678469) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID152678469
Molecular FormulaC28H32N4O6S2
Molecular Weight584.72 g/mol
Exact Mass584.18
IUPAC Name2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc2nc(C(=O)O)cs2)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O6S2/c1-16(17-9-7-6-8-10-17)21(23(33)32-26-29-20(15-40-26)25(35)36)30-24(34)22(31-27(37)38-28(2,3)4)18-11-13-19(39-5)14-12-18/h6-16,21-22H,1-5H3,(H,30,34)(H,31,37)(H,35,36)(H,29,32,33)/t16-,21-,22?/m0/s1
InChIKeyZNABCFCJACKNBG-HYAAYGGESA-N
XLogP5.06
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 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) is 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid is CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc2nc(C(=O)O)cs2)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZNABCFCJACKNBG-HYAAYGGESA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-16(17-9-7-6-8-10-17)21(23(33)32-26-29-20(15-40-26)25(35)36)30-24(34)22(31-27(37)38-28(2,3)4)18-11-13-19(39-5)14-12-18/h6-16,21-22H,1-5H3,(H,30,34)(H,31,37)(H,35,36)(H,29,32,33)/t16-,21-,22?/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 152678469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).