2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid

C28H31N3O5 — CID 144534143

IUPAC2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
SMILESC=C/C=C(\C=C)C(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C28H31N3O5/c1-3-8-23(4-2)26(29-28(35)36-20-22-9-6-5-7-10-22)27(34)31-17-15-30(16-18-31)24-13-11-21(12-14-24)19-25(32)33/h3-14,26H,1-2,15-20H2,(H,29,35)(H,32,33)/b23-8+
InChIKeyWKIZRHGPZNJHHQ-LIMNOBDPSA-N
MW489.57 g/mol
LogP3.56
Rot. Bonds10

About 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid

2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid (PubChem CID 144534143) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
PubChem CID144534143
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
SMILESC=C/C=C(\C=C)C(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C28H31N3O5/c1-3-8-23(4-2)26(29-28(35)36-20-22-9-6-5-7-10-22)27(34)31-17-15-30(16-18-31)24-13-11-21(12-14-24)19-25(32)33/h3-14,26H,1-2,15-20H2,(H,29,35)(H,32,33)/b23-8+
InChIKeyWKIZRHGPZNJHHQ-LIMNOBDPSA-N
XLogP3.56
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308
ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
CID 71266252
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide
CID 143172681
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
CID 140783806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid (CID 144534143) is 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid is C=C/C=C(\C=C)C(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid?
The InChIKey is WKIZRHGPZNJHHQ-LIMNOBDPSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-3-8-23(4-2)26(29-28(35)36-20-22-9-6-5-7-10-22)27(34)31-17-15-30(16-18-31)24-13-11-21(12-14-24)19-25(32)33/h3-14,26H,1-2,15-20H2,(H,29,35)(H,32,33)/b23-8+.
What are the key properties of 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid?
2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 144534143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).