2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid

C35H55N3O7S — CID 123717828

IUPAC2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid
SMILESCC1CCC(C(=O)N(C2=C(C(=O)O)SC(=CC(C)(C)C)C2)C2CCC(NC(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C35H55N3O7S/c1-22-8-10-23(11-9-22)30(39)38(28-20-27(21-34(2,3)4)46-29(28)31(40)41)25-14-12-24(13-15-25)36-32(42)44-26-16-18-37(19-17-26)33(43)45-35(5,6)7/h21-26H,8-20H2,1-7H3,(H,36,42)(H,40,41)
InChIKeyAUHMELSZVKVJJB-UHFFFAOYSA-N
MW661.91 g/mol
LogP7.44
Rot. Bonds6

About 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid

2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid (PubChem CID 123717828) has the molecular formula C35H55N3O7S and a molecular weight of 661.91 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid
PubChem CID123717828
Molecular FormulaC35H55N3O7S
Molecular Weight661.91 g/mol
Exact Mass661.38
IUPAC Name2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid
SMILESCC1CCC(C(=O)N(C2=C(C(=O)O)SC(=CC(C)(C)C)C2)C2CCC(NC(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C35H55N3O7S/c1-22-8-10-23(11-9-22)30(39)38(28-20-27(21-34(2,3)4)46-29(28)31(40)41)25-14-12-24(13-15-25)36-32(42)44-26-16-18-37(19-17-26)33(43)45-35(5,6)7/h21-26H,8-20H2,1-7H3,(H,36,42)(H,40,41)
InChIKeyAUHMELSZVKVJJB-UHFFFAOYSA-N
XLogP7.44
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-[2-(2-methylbutan-2-yl)cyclopropyl]-2-(3-methylbut-2-enylidene)-3H-thiophen-4-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
CID 123758740
3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxycarbonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
CID 118031174
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 53329989
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
tert-butyl 4-[4-(cyclopropanecarbonyloxy)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 175130527
tert-butyl 4-[[(1S)-1-cyclopropylethoxy]carbonylamino]piperidine-1-carboxylate
CID 129418730
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
CID 95041598
tert-butyl N-[1-[1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60512573
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid (CID 123717828) is 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid is CC1CCC(C(=O)N(C2=C(C(=O)O)SC(=CC(C)(C)C)C2)C2CCC(NC(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1.
What is the InChIKey of 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid?
The InChIKey is AUHMELSZVKVJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O7S/c1-22-8-10-23(11-9-22)30(39)38(28-20-27(21-34(2,3)4)46-29(28)31(40)41)25-14-12-24(13-15-25)36-32(42)44-26-16-18-37(19-17-26)33(43)45-35(5,6)7/h21-26H,8-20H2,1-7H3,(H,36,42)(H,40,41).
What are the key properties of 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid?
2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid has a molecular weight of 661.91 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylidene)-4-[(4-methylcyclohexanecarbonyl)-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]cyclohexyl]amino]-3H-thiophene-5-carboxylic acid is sourced from PubChem (CID 123717828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).