2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide

C24H40N2O2S — CID 3851375

IUPAC2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)CC(C)C)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H40N2O2S/c1-17(2)15-21(27)26-24-22(23(28)25-16-18(3)4)19-13-11-9-7-5-6-8-10-12-14-20(19)29-24/h17-18H,5-16H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyXTLQZVUSOMICJF-UHFFFAOYSA-N
MW420.66 g/mol
LogP6.34
Rot. Bonds6

About 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide

2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide (PubChem CID 3851375) has the molecular formula C24H40N2O2S and a molecular weight of 420.66 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
PubChem CID3851375
Molecular FormulaC24H40N2O2S
Molecular Weight420.66 g/mol
Exact Mass420.28
IUPAC Name2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)CC(C)C)sc2c1CCCCCCCCCC2
InChIInChI=1S/C24H40N2O2S/c1-17(2)15-21(27)26-24-22(23(28)25-16-18(3)4)19-13-11-9-7-5-6-8-10-12-14-20(19)29-24/h17-18H,5-16H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyXTLQZVUSOMICJF-UHFFFAOYSA-N
XLogP6.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
3-methyl-N-[3-(morpholine-4-carbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]butanamide
CID 23796833
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377132
N-(2-methoxyethyl)-2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8914370
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
2-benzamido-N-[(2R)-2,3-dihydroxypropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1112368

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide?
The IUPAC name of 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide (CID 3851375) is 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide is CC(C)CNC(=O)c1c(NC(=O)CC(C)C)sc2c1CCCCCCCCCC2.
What is the InChIKey of 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide?
The InChIKey is XTLQZVUSOMICJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2S/c1-17(2)15-21(27)26-24-22(23(28)25-16-18(3)4)19-13-11-9-7-5-6-8-10-12-14-20(19)29-24/h17-18H,5-16H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide?
2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide has a molecular weight of 420.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide is sourced from PubChem (CID 3851375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).