(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C22H30Cl2N4O4 — CID 10600933

IUPAC(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O4/c23-17-10-16(12-26-21(17)24)18(11-20(30)31)27-22(32)15-2-1-9-28(13-15)19(29)4-3-14-5-7-25-8-6-14/h10,12,14-15,18,25H,1-9,11,13H2,(H,27,32)(H,30,31)/t15-,18+/m1/s1
InChIKeyHDNLLSLLYCIFIU-QAPCUYQASA-N
MW485.41 g/mol
LogP3.04
Rot. Bonds8

About (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10600933) has the molecular formula C22H30Cl2N4O4 and a molecular weight of 485.41 g/mol. Its IUPAC name is (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10600933
Molecular FormulaC22H30Cl2N4O4
Molecular Weight485.41 g/mol
Exact Mass484.16
IUPAC Name(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O4/c23-17-10-16(12-26-21(17)24)18(11-20(30)31)27-22(32)15-2-1-9-28(13-15)19(29)4-3-14-5-7-25-8-6-14/h10,12,14-15,18,25H,1-9,11,13H2,(H,27,32)(H,30,31)/t15-,18+/m1/s1
InChIKeyHDNLLSLLYCIFIU-QAPCUYQASA-N
XLogP3.04
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10600933) is (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HDNLLSLLYCIFIU-QAPCUYQASA-N. The full InChI is InChI=1S/C22H30Cl2N4O4/c23-17-10-16(12-26-21(17)24)18(11-20(30)31)27-22(32)15-2-1-9-28(13-15)19(29)4-3-14-5-7-25-8-6-14/h10,12,14-15,18,25H,1-9,11,13H2,(H,27,32)(H,30,31)/t15-,18+/m1/s1.
What are the key properties of (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 485.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5,6-dichloro-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10600933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).