3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

C32H37F3N2O6S — CID 67766081

IUPAC3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCOC1=C(OC)CCC(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)CC2C=C(OC3C=C(C(F)(F)F)C=CC3)C=CC2)=C1
InChIInChI=1S/C32H37F3N2O6S/c1-41-27-11-9-22(16-28(27)42-2)19-37(20-26-10-12-29(44-26)31(40)36-14-13-30(38)39)18-21-5-3-7-24(15-21)43-25-8-4-6-23(17-25)32(33,34)35/h3-4,6-7,10,12,15-17,21,25H,5,8-9,11,13-14,18-20H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyPVAPVOXENITVPE-UHFFFAOYSA-N
MW634.72 g/mol
LogP6.27
Rot. Bonds14

About 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67766081) has the molecular formula C32H37F3N2O6S and a molecular weight of 634.72 g/mol. Its IUPAC name is 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID67766081
Molecular FormulaC32H37F3N2O6S
Molecular Weight634.72 g/mol
Exact Mass634.23
IUPAC Name3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCOC1=C(OC)CCC(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)CC2C=C(OC3C=C(C(F)(F)F)C=CC3)C=CC2)=C1
InChIInChI=1S/C32H37F3N2O6S/c1-41-27-11-9-22(16-28(27)42-2)19-37(20-26-10-12-29(44-26)31(40)36-14-13-30(38)39)18-21-5-3-7-24(15-21)43-25-8-4-6-23(17-25)32(33,34)35/h3-4,6-7,10,12,15-17,21,25H,5,8-9,11,13-14,18-20H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyPVAPVOXENITVPE-UHFFFAOYSA-N
XLogP6.27
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67766081) is 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is COC1=C(OC)CCC(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)CC2C=C(OC3C=C(C(F)(F)F)C=CC3)C=CC2)=C1.
What is the InChIKey of 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is PVAPVOXENITVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O6S/c1-41-27-11-9-22(16-28(27)42-2)19-37(20-26-10-12-29(44-26)31(40)36-14-13-30(38)39)18-21-5-3-7-24(15-21)43-25-8-4-6-23(17-25)32(33,34)35/h3-4,6-7,10,12,15-17,21,25H,5,8-9,11,13-14,18-20H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 634.72 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67766081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).