3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid

C31H43F2NO4S — CID 143276362

IUPAC3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC=CC(C/C=C/C(C)/C(C)=C\C(=C/C(=C)C)OC(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)s1)C(F)F
InChIInChI=1S/C31H43F2NO4S/c1-8-24(30(32)33)11-9-10-22(6)23(7)19-25(18-21(4)5)38-26(13-12-20(2)3)27-14-15-28(39-27)31(37)34-17-16-29(35)36/h8-10,14-15,18-20,22,24,26,30H,1,4,11-13,16-17H2,2-3,5-7H3,(H,34,37)(H,35,36)/b10-9+,23-19-,25-18+
InChIKeyHRXAEKQERRDOQH-BUTADHBKSA-N
MW563.75 g/mol
LogP8.50
Rot. Bonds18

About 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276362) has the molecular formula C31H43F2NO4S and a molecular weight of 563.75 g/mol. Its IUPAC name is 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276362
Molecular FormulaC31H43F2NO4S
Molecular Weight563.75 g/mol
Exact Mass563.29
IUPAC Name3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC=CC(C/C=C/C(C)/C(C)=C\C(=C/C(=C)C)OC(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)s1)C(F)F
InChIInChI=1S/C31H43F2NO4S/c1-8-24(30(32)33)11-9-10-22(6)23(7)19-25(18-21(4)5)38-26(13-12-20(2)3)27-14-15-28(39-27)31(37)34-17-16-29(35)36/h8-10,14-15,18-20,22,24,26,30H,1,4,11-13,16-17H2,2-3,5-7H3,(H,34,37)(H,35,36)/b10-9+,23-19-,25-18+
InChIKeyHRXAEKQERRDOQH-BUTADHBKSA-N
XLogP8.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276362) is 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid is C=CC(C/C=C/C(C)/C(C)=C\C(=C/C(=C)C)OC(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)s1)C(F)F.
What is the InChIKey of 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is HRXAEKQERRDOQH-BUTADHBKSA-N. The full InChI is InChI=1S/C31H43F2NO4S/c1-8-24(30(32)33)11-9-10-22(6)23(7)19-25(18-21(4)5)38-26(13-12-20(2)3)27-14-15-28(39-27)31(37)34-17-16-29(35)36/h8-10,14-15,18-20,22,24,26,30H,1,4,11-13,16-17H2,2-3,5-7H3,(H,34,37)(H,35,36)/b10-9+,23-19-,25-18+.
What are the key properties of 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 563.75 g/mol, XLogP of 8.50, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).