3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C32H46FNO3S2 — CID 143276195

IUPAC3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C
InChIInChI=1S/C32H46FNO3S2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36)/b21-18+,23-9-
InChIKeyFOVNOHKBJNNTSN-KKPQMBBESA-N
MW575.86 g/mol
LogP9.15
Rot. Bonds16

About 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276195) has the molecular formula C32H46FNO3S2 and a molecular weight of 575.86 g/mol. Its IUPAC name is 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276195
Molecular FormulaC32H46FNO3S2
Molecular Weight575.86 g/mol
Exact Mass575.29
IUPAC Name3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C
InChIInChI=1S/C32H46FNO3S2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36)/b21-18+,23-9-
InChIKeyFOVNOHKBJNNTSN-KKPQMBBESA-N
XLogP9.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.86
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

4-tert-butyl-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 5154807
N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527247
2-[4-Methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 23316641
3-(4-Isopropylphenyl)-3-[(2-thienylcarbonyl)amino]propanoic acid
CID 3565268
(2R)-2-amino-3-[[4-[(1R)-1-phenylethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 178303129
(2R)-2-amino-3-[[4-[(1S)-1-phenylethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 178313415
(2R)-2-amino-3-[(4-butylthiophene-2-carbonyl)amino]propanoic acid
CID 178322385
N~4~-ethyl-2-(2-thienylcarbonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53184660
N~4~-isobutyl-2-(2-thienylcarbonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53184683
N-butyl-2-(thiophene-2-carbonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53184684
N-methyl-2-(thiophene-2-carbonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53184688
5-Phenyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 53377465

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276195) is 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is CC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C.
What is the InChIKey of 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is FOVNOHKBJNNTSN-KKPQMBBESA-N. The full InChI is InChI=1S/C32H46FNO3S2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36)/b21-18+,23-9-.
What are the key properties of 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 575.86 g/mol, XLogP of 9.15, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).