(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid

C27H26N4O5 — CID 14997027

IUPAC(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
SMILESCN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-30(22-11-4-2-5-12-22)25(33)19-31(23-13-6-3-7-14-23)24(32)18-28-27(36)29-21-10-8-9-20(17-21)15-16-26(34)35/h2-17H,18-19H2,1H3,(H,34,35)(H2,28,29,36)/b16-15+
InChIKeyKJGGQSDBGXAMFS-FOCLMDBBSA-N
MW486.53 g/mol
LogP3.60
Rot. Bonds9

About (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid (PubChem CID 14997027) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
PubChem CID14997027
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
SMILESCN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-30(22-11-4-2-5-12-22)25(33)19-31(23-13-6-3-7-14-23)24(32)18-28-27(36)29-21-10-8-9-20(17-21)15-16-26(34)35/h2-17H,18-19H2,1H3,(H,34,35)(H2,28,29,36)/b16-15+
InChIKeyKJGGQSDBGXAMFS-FOCLMDBBSA-N
XLogP3.60
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
N-[3-[2-(3-hydroxy-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 10698959
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,2,3-trimethylanilino)ethoxy]phenyl]acetamide
CID 10603935
2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 67858378
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 70260741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid (CID 14997027) is (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid is CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid?
The InChIKey is KJGGQSDBGXAMFS-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-30(22-11-4-2-5-12-22)25(33)19-31(23-13-6-3-7-14-23)24(32)18-28-27(36)29-21-10-8-9-20(17-21)15-16-26(34)35/h2-17H,18-19H2,1H3,(H,34,35)(H2,28,29,36)/b16-15+.
What are the key properties of (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid has a molecular weight of 486.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 14997027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).