5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

C34H31N3O7S — CID 19309550

IUPAC5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C34H31N3O7S/c1-3-30(33(41)36-24-15-16-29(38)27(20-24)34(42)43)45-26-14-8-12-23(19-26)35-32(40)28(18-21-9-7-13-25(17-21)44-2)37-31(39)22-10-5-4-6-11-22/h4-20,30,38H,3H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b28-18-
InChIKeyFQLJSSZYPNDMLK-VEILYXNESA-N
MW625.70 g/mol
LogP6.02
Rot. Bonds12

About 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (PubChem CID 19309550) has the molecular formula C34H31N3O7S and a molecular weight of 625.70 g/mol. Its IUPAC name is 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
PubChem CID19309550
Molecular FormulaC34H31N3O7S
Molecular Weight625.70 g/mol
Exact Mass625.19
IUPAC Name5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C34H31N3O7S/c1-3-30(33(41)36-24-15-16-29(38)27(20-24)34(42)43)45-26-14-8-12-23(19-26)35-32(40)28(18-21-9-7-13-25(17-21)44-2)37-31(39)22-10-5-4-6-11-22/h4-20,30,38H,3H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b28-18-
InChIKeyFQLJSSZYPNDMLK-VEILYXNESA-N
XLogP6.02
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309499
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19314158
N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309500
N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309522
N-[(Z)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309492
N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309523
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304927
5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22187031
5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19306670
N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309495
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308939

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (CID 19309550) is 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The InChIKey is FQLJSSZYPNDMLK-VEILYXNESA-N. The full InChI is InChI=1S/C34H31N3O7S/c1-3-30(33(41)36-24-15-16-29(38)27(20-24)34(42)43)45-26-14-8-12-23(19-26)35-32(40)28(18-21-9-7-13-25(17-21)44-2)37-31(39)22-10-5-4-6-11-22/h4-20,30,38H,3H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b28-18-.
What are the key properties of 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid has a molecular weight of 625.70 g/mol, XLogP of 6.02, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19309550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).