4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C43H34N4O4S — CID 22189338

IUPAC4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C43H34N4O4S/c44-40(48)33-20-22-35(23-21-33)46-43(51)39(32-12-6-2-7-13-32)52-37-26-24-36(25-27-37)45-42(50)38(47-41(49)34-14-8-3-9-15-34)28-29-16-18-31(19-17-29)30-10-4-1-5-11-30/h1-28,39H,(H2,44,48)(H,45,50)(H,46,51)(H,47,49)/b38-28-
InChIKeyPAIQPUHYQAKZSO-AWYAZMPSSA-N
MW702.84 g/mol
LogP8.33
Rot. Bonds12

About 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 22189338) has the molecular formula C43H34N4O4S and a molecular weight of 702.84 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
PubChem CID22189338
Molecular FormulaC43H34N4O4S
Molecular Weight702.84 g/mol
Exact Mass702.23
IUPAC Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C43H34N4O4S/c44-40(48)33-20-22-35(23-21-33)46-43(51)39(32-12-6-2-7-13-32)52-37-26-24-36(25-27-37)45-42(50)38(47-41(49)34-14-8-3-9-15-34)28-29-16-18-31(19-17-29)30-10-4-1-5-11-30/h1-28,39H,(H2,44,48)(H,45,50)(H,46,51)(H,47,49)/b38-28-
InChIKeyPAIQPUHYQAKZSO-AWYAZMPSSA-N
XLogP8.33
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide with MolForge

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Related Compounds

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714969
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190146
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22189343
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188644
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22189332
N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190144
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188250
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 21383697
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320876
4-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19311923
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 22189338) is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The InChIKey is PAIQPUHYQAKZSO-AWYAZMPSSA-N. The full InChI is InChI=1S/C43H34N4O4S/c44-40(48)33-20-22-35(23-21-33)46-43(51)39(32-12-6-2-7-13-32)52-37-26-24-36(25-27-37)45-42(50)38(47-41(49)34-14-8-3-9-15-34)28-29-16-18-31(19-17-29)30-10-4-1-5-11-30/h1-28,39H,(H2,44,48)(H,45,50)(H,46,51)(H,47,49)/b38-28-.
What are the key properties of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 702.84 g/mol, XLogP of 8.33, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 22189338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).