methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate

C30H47NO5S — CID 70803561

IUPACmethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)CCOC(=O)C1CCC(C)CC1
InChIInChI=1S/C30H47NO5S/c1-19-8-12-22(13-9-19)27(32)31(24-18-25(30(4,5)6)37-26(24)29(34)35-7)21(3)16-17-36-28(33)23-14-10-20(2)11-15-23/h18-23H,8-17H2,1-7H3/t19?,20?,21-,22?,23?/m0/s1
InChIKeyLHJQQTVGMLUFMT-AYXRGOPHSA-N
MW533.78 g/mol
LogP7.14
Rot. Bonds8

About methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate (PubChem CID 70803561) has the molecular formula C30H47NO5S and a molecular weight of 533.78 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
PubChem CID70803561
Molecular FormulaC30H47NO5S
Molecular Weight533.78 g/mol
Exact Mass533.32
IUPAC Namemethyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)CCOC(=O)C1CCC(C)CC1
InChIInChI=1S/C30H47NO5S/c1-19-8-12-22(13-9-19)27(32)31(24-18-25(30(4,5)6)37-26(24)29(34)35-7)21(3)16-17-36-28(33)23-14-10-20(2)11-15-23/h18-23H,8-17H2,1-7H3/t19?,20?,21-,22?,23?/m0/s1
InChIKeyLHJQQTVGMLUFMT-AYXRGOPHSA-N
XLogP7.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
CID 70803423
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 70803322
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
CID 58113889
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
CID 123914512
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
CID 71251538
5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67987293
[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium
CID 163829907

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate (CID 70803561) is methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)CCOC(=O)C1CCC(C)CC1.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is LHJQQTVGMLUFMT-AYXRGOPHSA-N. The full InChI is InChI=1S/C30H47NO5S/c1-19-8-12-22(13-9-19)27(32)31(24-18-25(30(4,5)6)37-26(24)29(34)35-7)21(3)16-17-36-28(33)23-14-10-20(2)11-15-23/h18-23H,8-17H2,1-7H3/t19?,20?,21-,22?,23?/m0/s1.
What are the key properties of methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 533.78 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 70803561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).