2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid

C25H28Cl3N3O5 — CID 20610014

IUPAC2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)C1CCNCC1)C(=O)O)c1c(Cl)cc(CCC(O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C25H28Cl3N3O5/c26-17-3-1-2-16(12-17)21(32)5-4-14-10-18(27)22(19(28)11-14)24(34)31-20(25(35)36)13-30-23(33)15-6-8-29-9-7-15/h1-3,10-12,15,20-21,29,32H,4-9,13H2,(H,30,33)(H,31,34)(H,35,36)
InChIKeyRGAGQLZITWOKOS-UHFFFAOYSA-N
MW556.87 g/mol
LogP3.61
Rot. Bonds10

About 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid

2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid (PubChem CID 20610014) has the molecular formula C25H28Cl3N3O5 and a molecular weight of 556.87 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid
PubChem CID20610014
Molecular FormulaC25H28Cl3N3O5
Molecular Weight556.87 g/mol
Exact Mass555.11
IUPAC Name2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)C1CCNCC1)C(=O)O)c1c(Cl)cc(CCC(O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C25H28Cl3N3O5/c26-17-3-1-2-16(12-17)21(32)5-4-14-10-18(27)22(19(28)11-14)24(34)31-20(25(35)36)13-30-23(33)15-6-8-29-9-7-15/h1-3,10-12,15,20-21,29,32H,4-9,13H2,(H,30,33)(H,31,34)(H,35,36)
InChIKeyRGAGQLZITWOKOS-UHFFFAOYSA-N
XLogP3.61
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.87
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic 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

(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 162144227
(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 11591756
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100695751
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide;hydrochloride
CID 119323089
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430
N-[2-hydroxy-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
CID 110012074
(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid
CID 88568096
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610041

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid (CID 20610014) is 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid is O=C(NC(CNC(=O)C1CCNCC1)C(=O)O)c1c(Cl)cc(CCC(O)c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid?
The InChIKey is RGAGQLZITWOKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl3N3O5/c26-17-3-1-2-16(12-17)21(32)5-4-14-10-18(27)22(19(28)11-14)24(34)31-20(25(35)36)13-30-23(33)15-6-8-29-9-7-15/h1-3,10-12,15,20-21,29,32H,4-9,13H2,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid?
2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid has a molecular weight of 556.87 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 20610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).