methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C30H36N4O8S — CID 87580202

IUPACmethyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCCOc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)Nc2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C30H36N4O8S/c1-30(2,3)42-29(38)33-24(20-11-13-21(14-12-20)41-16-15-39-4)26(36)31-22(17-19-9-7-6-8-10-19)25(35)34-28-32-23(18-43-28)27(37)40-5/h6-14,18,22,24H,15-17H2,1-5H3,(H,31,36)(H,33,38)(H,32,34,35)
InChIKeyJIIYEFJBXFSUJR-UHFFFAOYSA-N
MW612.71 g/mol
LogP3.89
Rot. Bonds13

About methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 87580202) has the molecular formula C30H36N4O8S and a molecular weight of 612.71 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID87580202
Molecular FormulaC30H36N4O8S
Molecular Weight612.71 g/mol
Exact Mass612.23
IUPAC Namemethyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCCOc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)Nc2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C30H36N4O8S/c1-30(2,3)42-29(38)33-24(20-11-13-21(14-12-20)41-16-15-39-4)26(36)31-22(17-19-9-7-6-8-10-19)25(35)34-28-32-23(18-43-28)27(37)40-5/h6-14,18,22,24H,15-17H2,1-5H3,(H,31,36)(H,33,38)(H,32,34,35)
InChIKeyJIIYEFJBXFSUJR-UHFFFAOYSA-N
XLogP3.89
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 86603389
tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
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
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[1-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108763044
methyl 2-[[(2S)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91098726
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 90832447
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 87580202) is methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COCCOc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)Nc2nc(C(=O)OC)cs2)cc1.
What is the InChIKey of methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JIIYEFJBXFSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O8S/c1-30(2,3)42-29(38)33-24(20-11-13-21(14-12-20)41-16-15-39-4)26(36)31-22(17-19-9-7-6-8-10-19)25(35)34-28-32-23(18-43-28)27(37)40-5/h6-14,18,22,24H,15-17H2,1-5H3,(H,31,36)(H,33,38)(H,32,34,35).
What are the key properties of methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).