(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid

C56H44N2O12 — CID 161131395

IUPAC(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1)c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C56H44N2O12/c1-56(39-19-15-36(16-20-39)35-9-3-2-4-10-35,40-21-17-37(31-42(59)23-27-52(63)64)46(33-40)44-11-5-7-13-48(44)57-50(61)25-29-54(67)68)41-22-18-38(32-43(60)24-28-53(65)66)47(34-41)45-12-6-8-14-49(45)58-51(62)26-30-55(69)70/h2-30,33-34H,31-32H2,1H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b27-23+,28-24+,29-25+,30-26+
InChIKeySESJSMCJTDLHHY-MYEKBQHHSA-N
MW936.97 g/mol
LogP8.71
Rot. Bonds20

About (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid

(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid (PubChem CID 161131395) has the molecular formula C56H44N2O12 and a molecular weight of 936.97 g/mol. Its IUPAC name is (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid
PubChem CID161131395
Molecular FormulaC56H44N2O12
Molecular Weight936.97 g/mol
Exact Mass936.29
IUPAC Name(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1)c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C56H44N2O12/c1-56(39-19-15-36(16-20-39)35-9-3-2-4-10-35,40-21-17-37(31-42(59)23-27-52(63)64)46(33-40)44-11-5-7-13-48(44)57-50(61)25-29-54(67)68)41-22-18-38(32-43(60)24-28-53(65)66)47(34-41)45-12-6-8-14-49(45)58-51(62)26-30-55(69)70/h2-30,33-34H,31-32H2,1H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b27-23+,28-24+,29-25+,30-26+
InChIKeySESJSMCJTDLHHY-MYEKBQHHSA-N
XLogP8.71
TPSA241.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.97
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid with MolForge

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Related Compounds

(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
CID 155460071
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid
CID 158814261
(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 101041653
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
CID 54868450
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
2-oxo-N-[2-phenyl-4-(trifluoromethyl)phenyl]acetamide
CID 134547020

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid?
The IUPAC name of (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid (CID 161131395) is (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid is CC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1)c1ccc(CC(=O)/C=C/C(=O)O)c(-c2ccccc2NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid?
The InChIKey is SESJSMCJTDLHHY-MYEKBQHHSA-N. The full InChI is InChI=1S/C56H44N2O12/c1-56(39-19-15-36(16-20-39)35-9-3-2-4-10-35,40-21-17-37(31-42(59)23-27-52(63)64)46(33-40)44-11-5-7-13-48(44)57-50(61)25-29-54(67)68)41-22-18-38(32-43(60)24-28-53(65)66)47(34-41)45-12-6-8-14-49(45)58-51(62)26-30-55(69)70/h2-30,33-34H,31-32H2,1H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b27-23+,28-24+,29-25+,30-26+.
What are the key properties of (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid?
(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid has a molecular weight of 936.97 g/mol, XLogP of 8.71, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid is sourced from PubChem (CID 161131395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).