(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide

C29H35N3O4 — CID 143172681

IUPAC(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide
SMILESC=C/C=C(\C=C)c1ccc(N2CCN(C(=O)[C@@H](CCOCc3ccccc3)[C@@H](O)C(N)=O)CC2)cc1
InChIInChI=1S/C29H35N3O4/c1-3-8-23(4-2)24-11-13-25(14-12-24)31-16-18-32(19-17-31)29(35)26(27(33)28(30)34)15-20-36-21-22-9-6-5-7-10-22/h3-14,26-27,33H,1-2,15-21H2,(H2,30,34)/b23-8+/t26-,27+/m0/s1
InChIKeyPYTWUALTKBDJHZ-AOFKWLLGSA-N
MW489.62 g/mol
LogP3.16
Rot. Bonds12

About (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide

(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide (PubChem CID 143172681) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide.

Molecular Properties

Compound Name(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide
PubChem CID143172681
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide
SMILESC=C/C=C(\C=C)c1ccc(N2CCN(C(=O)[C@@H](CCOCc3ccccc3)[C@@H](O)C(N)=O)CC2)cc1
InChIInChI=1S/C29H35N3O4/c1-3-8-23(4-2)24-11-13-25(14-12-24)31-16-18-32(19-17-31)29(35)26(27(33)28(30)34)15-20-36-21-22-9-6-5-7-10-22/h3-14,26-27,33H,1-2,15-21H2,(H2,30,34)/b23-8+/t26-,27+/m0/s1
InChIKeyPYTWUALTKBDJHZ-AOFKWLLGSA-N
XLogP3.16
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N,2-dihydroxy-5-phenylmethoxy-3-[4-(4-phenylphenyl)piperazine-1-carbonyl]pentanamide
CID 87360266
2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
CID 144534143
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
1-ethenyl-4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methoxymethyl]benzene
CID 142340198
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
phenylmethoxymethyl 4-[4-[[3-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrimidin-2-yl]amino]-4-methylphenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 155689137
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
[(2R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475476
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide?
The IUPAC name of (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide (CID 143172681) is (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide.
What is the SMILES notation for (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide?
The canonical SMILES for (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide is C=C/C=C(\C=C)c1ccc(N2CCN(C(=O)[C@@H](CCOCc3ccccc3)[C@@H](O)C(N)=O)CC2)cc1.
What is the InChIKey of (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide?
The InChIKey is PYTWUALTKBDJHZ-AOFKWLLGSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-3-8-23(4-2)24-11-13-25(14-12-24)31-16-18-32(19-17-31)29(35)26(27(33)28(30)34)15-20-36-21-22-9-6-5-7-10-22/h3-14,26-27,33H,1-2,15-21H2,(H2,30,34)/b23-8+/t26-,27+/m0/s1.
What are the key properties of (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide?
(2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide has a molecular weight of 489.62 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]piperazine-1-carbonyl]-2-hydroxy-5-phenylmethoxypentanamide is sourced from PubChem (CID 143172681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).