N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide

C27H27N3O4 — CID 171822344

IUPACN'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
SMILESCC(=O)/C=C/CNC(=O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H27N3O4/c1-18(31)9-8-16-28-26(33)27(34)29-17-21-11-4-6-14-24(21)25(32)30-19(2)22-15-7-12-20-10-3-5-13-23(20)22/h3-15,19H,16-17H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/b9-8+/t19-/m1/s1
InChIKeyUMLGEDNNUXKUFB-CSHXORCISA-N
MW457.53 g/mol
LogP3.21
Rot. Bonds8

About N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide

N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide (PubChem CID 171822344) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide.

Molecular Properties

Compound NameN'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
PubChem CID171822344
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
SMILESCC(=O)/C=C/CNC(=O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H27N3O4/c1-18(31)9-8-16-28-26(33)27(34)29-17-21-11-4-6-14-24(21)25(32)30-19(2)22-15-7-12-20-10-3-5-13-23(20)22/h3-15,19H,16-17H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/b9-8+/t19-/m1/s1
InChIKeyUMLGEDNNUXKUFB-CSHXORCISA-N
XLogP3.21
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171822397
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
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 N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide?
The IUPAC name of N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide (CID 171822344) is N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide.
What is the SMILES notation for N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide?
The canonical SMILES for N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide is CC(=O)/C=C/CNC(=O)C(=O)NCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide?
The InChIKey is UMLGEDNNUXKUFB-CSHXORCISA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(31)9-8-16-28-26(33)27(34)29-17-21-11-4-6-14-24(21)25(32)30-19(2)22-15-7-12-20-10-3-5-13-23(20)22/h3-15,19H,16-17H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/b9-8+/t19-/m1/s1.
What are the key properties of N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide?
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide has a molecular weight of 457.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide is sourced from PubChem (CID 171822344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).