2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C32H40N2O5S — CID 123776400

IUPAC2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCC1=C(CCCCc2cccc(O)c2)CCC(C)=C(C)C(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)=C1C
InChIInChI=1S/C32H40N2O5S/c1-5-26-22(4)29(31(37)34-27(32(38)39)19-33-30(36)28-14-9-17-40-28)21(3)20(2)15-16-24(26)12-7-6-10-23-11-8-13-25(35)18-23/h8-9,11,13-14,17-18,27,35H,5-7,10,12,15-16,19H2,1-4H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyONZVIIFPNUDGHO-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.32
Rot. Bonds12

About 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 123776400) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID123776400
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCCC1=C(CCCCc2cccc(O)c2)CCC(C)=C(C)C(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)=C1C
InChIInChI=1S/C32H40N2O5S/c1-5-26-22(4)29(31(37)34-27(32(38)39)19-33-30(36)28-14-9-17-40-28)21(3)20(2)15-16-24(26)12-7-6-10-23-11-8-13-25(35)18-23/h8-9,11,13-14,17-18,27,35H,5-7,10,12,15-16,19H2,1-4H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyONZVIIFPNUDGHO-UHFFFAOYSA-N
XLogP6.32
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 123776400) is 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is CCC1=C(CCCCc2cccc(O)c2)CCC(C)=C(C)C(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)=C1C.
What is the InChIKey of 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is ONZVIIFPNUDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-5-26-22(4)29(31(37)34-27(32(38)39)19-33-30(36)28-14-9-17-40-28)21(3)20(2)15-16-24(26)12-7-6-10-23-11-8-13-25(35)18-23/h8-9,11,13-14,17-18,27,35H,5-7,10,12,15-16,19H2,1-4H3,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 564.75 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-4-[4-(3-hydroxyphenyl)butyl]-2,7,8-trimethylcycloocta-1,3,7-triene-1-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 123776400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).