2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C28H32N4O4 — CID 171822397

IUPAC2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCNC(=O)/C=C/CNC(C)(O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C28H32N4O4/c1-19(22-15-8-12-20-10-4-6-13-23(20)22)32-26(34)24-14-7-5-11-21(24)18-30-27(35)28(2,36)31-17-9-16-25(33)29-3/h4-16,19,31,36H,17-18H2,1-3H3,(H,29,33)(H,30,35)(H,32,34)/b16-9+/t19-,28?/m1/s1
InChIKeyMXRPUMJVQZKING-VFHPFYFOSA-N
MW488.59 g/mol
LogP2.55
Rot. Bonds10

About 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 171822397) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID171822397
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCNC(=O)/C=C/CNC(C)(O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C28H32N4O4/c1-19(22-15-8-12-20-10-4-6-13-23(20)22)32-26(34)24-14-7-5-11-21(24)18-30-27(35)28(2,36)31-17-9-16-25(33)29-3/h4-16,19,31,36H,17-18H2,1-3H3,(H,29,33)(H,30,35)(H,32,34)/b16-9+/t19-,28?/m1/s1
InChIKeyMXRPUMJVQZKING-VFHPFYFOSA-N
XLogP2.55
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide with MolForge

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Related Compounds

N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949
N-[(E)-5-(dimethylamino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364412
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 171822397) is 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is CNC(=O)/C=C/CNC(C)(O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is MXRPUMJVQZKING-VFHPFYFOSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19(22-15-8-12-20-10-4-6-13-23(20)22)32-26(34)24-14-7-5-11-21(24)18-30-27(35)28(2,36)31-17-9-16-25(33)29-3/h4-16,19,31,36H,17-18H2,1-3H3,(H,29,33)(H,30,35)(H,32,34)/b16-9+/t19-,28?/m1/s1.
What are the key properties of 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 171822397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).