3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C38H31N3O5S — CID 19312564

IUPAC3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C38H31N3O5S/c1-25(35(42)39-31-15-8-14-30(23-31)38(45)46)47-33-17-9-16-32(24-33)40-37(44)34(41-36(43)29-12-6-3-7-13-29)22-26-18-20-28(21-19-26)27-10-4-2-5-11-27/h2-25H,1H3,(H,39,42)(H,40,44)(H,41,43)(H,45,46)/b34-22+
InChIKeyFSJLDXQGWPVORM-PPOKSSTKSA-N
MW641.75 g/mol
LogP7.58
Rot. Bonds11

About 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19312564) has the molecular formula C38H31N3O5S and a molecular weight of 641.75 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID19312564
Molecular FormulaC38H31N3O5S
Molecular Weight641.75 g/mol
Exact Mass641.20
IUPAC Name3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C38H31N3O5S/c1-25(35(42)39-31-15-8-14-30(23-31)38(45)46)47-33-17-9-16-32(24-33)40-37(44)34(41-36(43)29-12-6-3-7-13-29)22-26-18-20-28(21-19-26)27-10-4-2-5-11-27/h2-25H,1H3,(H,39,42)(H,40,44)(H,41,43)(H,45,46)/b34-22+
InChIKeyFSJLDXQGWPVORM-PPOKSSTKSA-N
XLogP7.58
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-3-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313681
N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312570
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304765
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311643
N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-[(E)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19303883

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19312564) is 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is FSJLDXQGWPVORM-PPOKSSTKSA-N. The full InChI is InChI=1S/C38H31N3O5S/c1-25(35(42)39-31-15-8-14-30(23-31)38(45)46)47-33-17-9-16-32(24-33)40-37(44)34(41-36(43)29-12-6-3-7-13-29)22-26-18-20-28(21-19-26)27-10-4-2-5-11-27/h2-25H,1H3,(H,39,42)(H,40,44)(H,41,43)(H,45,46)/b34-22+.
What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 641.75 g/mol, XLogP of 7.58, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19312564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).