(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid

C30H31N3O5 — CID 170337684

IUPAC(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1)c1cccc2ccccc12
InChIInChI=1S/C30H31N3O5/c1-21(24-12-6-9-22-7-2-4-10-25(22)24)31-30(38)26-11-5-3-8-23(26)13-14-27(34)32-17-19-33(20-18-32)28(35)15-16-29(36)37/h2-12,15-16,21H,13-14,17-20H2,1H3,(H,31,38)(H,36,37)/b16-15+/t21-/m1/s1
InChIKeyJZDVXWDEXAPWSF-UFBKIKKCSA-N
MW513.59 g/mol
LogP3.58
Rot. Bonds8

About (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 170337684) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID170337684
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1)c1cccc2ccccc12
InChIInChI=1S/C30H31N3O5/c1-21(24-12-6-9-22-7-2-4-10-25(22)24)31-30(38)26-11-5-3-8-23(26)13-14-27(34)32-17-19-33(20-18-32)28(35)15-16-29(36)37/h2-12,15-16,21H,13-14,17-20H2,1H3,(H,31,38)(H,36,37)/b16-15+/t21-/m1/s1
InChIKeyJZDVXWDEXAPWSF-UFBKIKKCSA-N
XLogP3.58
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
CID 170337735
N-(1-naphthalen-1-ylethyl)-2-(3-oxo-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 170337608
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
CID 170337641
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid (CID 170337684) is (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid is C[C@@H](NC(=O)c1ccccc1CCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1)c1cccc2ccccc12.
What is the InChIKey of (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is JZDVXWDEXAPWSF-UFBKIKKCSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-21(24-12-6-9-22-7-2-4-10-25(22)24)31-30(38)26-11-5-3-8-23(26)13-14-27(34)32-17-19-33(20-18-32)28(35)15-16-29(36)37/h2-12,15-16,21H,13-14,17-20H2,1H3,(H,31,38)(H,36,37)/b16-15+/t21-/m1/s1.
What are the key properties of (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 513.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 170337684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).