5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid

C27H39N3O6 — CID 70093559

IUPAC5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
SMILESCOc1ccc(CCC(CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1OC
InChIInChI=1S/C27H39N3O6/c1-35-23-9-6-20(16-24(23)36-2)5-8-22(17-26(32)33)29-27(34)21-4-3-15-30(18-21)25(31)10-7-19-11-13-28-14-12-19/h6-7,9-10,16,19,21-22,28H,3-5,8,11-15,17-18H2,1-2H3,(H,29,34)(H,32,33)/b10-7+/t21-,22?/m1/s1
InChIKeyPXXZNIACJAGEHE-DKLVNJGQSA-N
MW501.62 g/mol
LogP2.39
Rot. Bonds11

About 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid

5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid (PubChem CID 70093559) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
PubChem CID70093559
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
SMILESCOc1ccc(CCC(CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1OC
InChIInChI=1S/C27H39N3O6/c1-35-23-9-6-20(16-24(23)36-2)5-8-22(17-26(32)33)29-27(34)21-4-3-15-30(18-21)25(31)10-7-19-11-13-28-14-12-19/h6-7,9-10,16,19,21-22,28H,3-5,8,11-15,17-18H2,1-2H3,(H,29,34)(H,32,33)/b10-7+/t21-,22?/m1/s1
InChIKeyPXXZNIACJAGEHE-DKLVNJGQSA-N
XLogP2.39
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
CID 70094187
(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70094633
ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
CID 139679408
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94082313
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide;hydrochloride
CID 119312817
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid (CID 70093559) is 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid is COc1ccc(CCC(CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid?
The InChIKey is PXXZNIACJAGEHE-DKLVNJGQSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-35-23-9-6-20(16-24(23)36-2)5-8-22(17-26(32)33)29-27(34)21-4-3-15-30(18-21)25(31)10-7-19-11-13-28-14-12-19/h6-7,9-10,16,19,21-22,28H,3-5,8,11-15,17-18H2,1-2H3,(H,29,34)(H,32,33)/b10-7+/t21-,22?/m1/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid?
5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid has a molecular weight of 501.62 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 70093559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).