methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate

C23H28N4O5S2 — CID 59732921

IUPACmethyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSc1cnc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)s1)NC(C)=O
InChIInChI=1S/C23H28N4O5S2/c1-13-8-9-17(16(10-13)20(29)15-6-4-5-7-15)26-22(31)27-23-24-11-19(34-23)33-12-18(21(30)32-3)25-14(2)28/h8-11,15,18H,4-7,12H2,1-3H3,(H,25,28)(H2,24,26,27,31)/t18-/m1/s1
InChIKeyUUVRLUKHUURQKU-GOSISDBHSA-N
MW504.63 g/mol
LogP4.24
Rot. Bonds9

About methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate

methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate (PubChem CID 59732921) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
PubChem CID59732921
Molecular FormulaC23H28N4O5S2
Molecular Weight504.63 g/mol
Exact Mass504.15
IUPAC Namemethyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSc1cnc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)s1)NC(C)=O
InChIInChI=1S/C23H28N4O5S2/c1-13-8-9-17(16(10-13)20(29)15-6-4-5-7-15)26-22(31)27-23-24-11-19(34-23)33-12-18(21(30)32-3)25-14(2)28/h8-11,15,18H,4-7,12H2,1-3H3,(H,25,28)(H2,24,26,27,31)/t18-/m1/s1
InChIKeyUUVRLUKHUURQKU-GOSISDBHSA-N
XLogP4.24
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 87231572
2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 87231191
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate (CID 59732921) is methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate is COC(=O)[C@@H](CSc1cnc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)s1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The InChIKey is UUVRLUKHUURQKU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-13-8-9-17(16(10-13)20(29)15-6-4-5-7-15)26-22(31)27-23-24-11-19(34-23)33-12-18(21(30)32-3)25-14(2)28/h8-11,15,18H,4-7,12H2,1-3H3,(H,25,28)(H2,24,26,27,31)/t18-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate has a molecular weight of 504.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 59732921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).