3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C32H45FN2O7S2 — CID 146268759

IUPAC3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C32H45FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19,39-40H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37)
InChIKeyZXEAOLYDUVEXEN-UHFFFAOYSA-N
MW652.85 g/mol
LogP9.66
Rot. Bonds12

About 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268759) has the molecular formula C32H45FN2O7S2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268759
Molecular FormulaC32H45FN2O7S2
Molecular Weight652.85 g/mol
Exact Mass652.27
IUPAC Name3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C32H45FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19,39-40H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37)
InChIKeyZXEAOLYDUVEXEN-UHFFFAOYSA-N
XLogP9.66
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic 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 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268759) is 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is ZXEAOLYDUVEXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19,39-40H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 652.85 g/mol, XLogP of 9.66, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dibutyl-1,1-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).