(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid

C24H27N3O7 — CID 170337744

IUPAC(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(C)NC(=O)c2ccccc2CNC(=O)CNC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C24H27N3O7/c1-15(16-8-9-19(33-2)20(12-16)34-3)27-24(32)18-7-5-4-6-17(18)13-25-22(29)14-26-21(28)10-11-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/b11-10+
InChIKeyGLIAWKALOZUKOB-ZHACJKMWSA-N
MW469.49 g/mol
LogP1.57
Rot. Bonds11

About (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 170337744) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
PubChem CID170337744
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(C)NC(=O)c2ccccc2CNC(=O)CNC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C24H27N3O7/c1-15(16-8-9-19(33-2)20(12-16)34-3)27-24(32)18-7-5-4-6-17(18)13-25-22(29)14-26-21(28)10-11-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/b11-10+
InChIKeyGLIAWKALOZUKOB-ZHACJKMWSA-N
XLogP1.57
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-aminoacetyl)amino]methyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 170337629
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 170337687
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
CID 170337679
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
CID 170337755
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
2-anilino-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119720016
2-chloro-N-[2-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylamino]-2-oxoethyl]benzamide
CID 55869434
N-[2-[(2-methoxy-4-propan-2-ylphenyl)methylamino]-2-oxoethyl]benzamide
CID 110794193
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-phenylbenzamide
CID 55748194

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid (CID 170337744) is (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid is COc1ccc(C(C)NC(=O)c2ccccc2CNC(=O)CNC(=O)/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GLIAWKALOZUKOB-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-15(16-8-9-19(33-2)20(12-16)34-3)27-24(32)18-7-5-4-6-17(18)13-25-22(29)14-26-21(28)10-11-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/b11-10+.
What are the key properties of (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 469.49 g/mol, XLogP of 1.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 170337744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).