5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride

C26H40ClN3O5 — CID 70113468

IUPAC5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
SMILESCOc1ccccc1CCC(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.Cl
InChIInChI=1S/C26H39N3O5.ClH/c1-34-23-7-3-2-5-20(23)9-10-22(17-25(31)32)28-26(33)21-6-4-16-29(18-21)24(30)11-8-19-12-14-27-15-13-19;/h2-3,5,7,19,21-22,27H,4,6,8-18H2,1H3,(H,28,33)(H,31,32);1H/t21-,22?;/m1./s1
InChIKeyJROGRABSFSYOSM-PFYABRPLSA-N
MW510.08 g/mol
LogP3.03
Rot. Bonds11

About 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride

5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride (PubChem CID 70113468) has the molecular formula C26H40ClN3O5 and a molecular weight of 510.08 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
PubChem CID70113468
Molecular FormulaC26H40ClN3O5
Molecular Weight510.08 g/mol
Exact Mass509.27
IUPAC Name5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
SMILESCOc1ccccc1CCC(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.Cl
InChIInChI=1S/C26H39N3O5.ClH/c1-34-23-7-3-2-5-20(23)9-10-22(17-25(31)32)28-26(33)21-6-4-16-29(18-21)24(30)11-8-19-12-14-27-15-13-19;/h2-3,5,7,19,21-22,27H,4,6,8-18H2,1H3,(H,28,33)(H,31,32);1H/t21-,22?;/m1./s1
InChIKeyJROGRABSFSYOSM-PFYABRPLSA-N
XLogP3.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride with MolForge

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Related Compounds

ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
CID 139679408
ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003
tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112500
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
CID 70093559
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
CID 22466251
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
1-[2-(2-methoxyphenyl)acetyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 49405666
3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132070
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride?
The IUPAC name of 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride (CID 70113468) is 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride is COc1ccccc1CCC(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.Cl.
What is the InChIKey of 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride?
The InChIKey is JROGRABSFSYOSM-PFYABRPLSA-N. The full InChI is InChI=1S/C26H39N3O5.ClH/c1-34-23-7-3-2-5-20(23)9-10-22(17-25(31)32)28-26(33)21-6-4-16-29(18-21)24(30)11-8-19-12-14-27-15-13-19;/h2-3,5,7,19,21-22,27H,4,6,8-18H2,1H3,(H,28,33)(H,31,32);1H/t21-,22?;/m1./s1.
What are the key properties of 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride?
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 70113468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).