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

C35H56N2O3S — CID 123758740

IUPACtert-butyl 4-[[5-[2-(2-methylbutan-2-yl)cyclopropyl]-2-(3-methylbut-2-enylidene)-3H-thiophen-4-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCC(C)(C)C1CC1C1=C(N(C(=O)C2CCC(C)CC2)C2CCN(C(=O)OC(C)(C)C)CC2)CC(=CC=C(C)C)S1
InChIInChI=1S/C35H56N2O3S/c1-10-35(8,9)29-22-28(29)31-30(21-27(41-31)16-11-23(2)3)37(32(38)25-14-12-24(4)13-15-25)26-17-19-36(20-18-26)33(39)40-34(5,6)7/h11,16,24-26,28-29H,10,12-15,17-22H2,1-9H3
InChIKeyGCPPETDZWKSGSB-UHFFFAOYSA-N
MW584.91 g/mol
LogP9.31
Rot. Bonds7

About 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

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 (PubChem CID 123758740) has the molecular formula C35H56N2O3S and a molecular weight of 584.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[[5-[2-(2-methylbutan-2-yl)cyclopropyl]-2-(3-methylbut-2-enylidene)-3H-thiophen-4-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
PubChem CID123758740
Molecular FormulaC35H56N2O3S
Molecular Weight584.91 g/mol
Exact Mass584.40
IUPAC Nametert-butyl 4-[[5-[2-(2-methylbutan-2-yl)cyclopropyl]-2-(3-methylbut-2-enylidene)-3H-thiophen-4-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCC(C)(C)C1CC1C1=C(N(C(=O)C2CCC(C)CC2)C2CCN(C(=O)OC(C)(C)C)CC2)CC(=CC=C(C)C)S1
InChIInChI=1S/C35H56N2O3S/c1-10-35(8,9)29-22-28(29)31-30(21-27(41-31)16-11-23(2)3)37(32(38)25-14-12-24(4)13-15-25)26-17-19-36(20-18-26)33(39)40-34(5,6)7/h11,16,24-26,28-29H,10,12-15,17-22H2,1-9H3
InChIKeyGCPPETDZWKSGSB-UHFFFAOYSA-N
XLogP9.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.91
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
CID 69365170
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 (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
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
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-[ethyl(2-hydroxyethyl)carbamoyl]piperidine-1-carboxylate
CID 78855436
tert-butyl 4-[ethyl-[(3R,4S)-4-hydroxyoxolan-3-yl]amino]piperidine-1-carboxylate
CID 126846134
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C1CC1C1=C(N(C(=O)C2CCC(C)CC2)C2CCN(C(=O)OC(C)(C)C)CC2)CC(=CC=C(C)C)S1.
What is the InChIKey of 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?
The InChIKey is GCPPETDZWKSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O3S/c1-10-35(8,9)29-22-28(29)31-30(21-27(41-31)16-11-23(2)3)37(32(38)25-14-12-24(4)13-15-25)26-17-19-36(20-18-26)33(39)40-34(5,6)7/h11,16,24-26,28-29H,10,12-15,17-22H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 584.91 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123758740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).