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

C23H33ClN4O5 — CID 10624584

IUPAC(3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1ncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1Cl
InChIInChI=1S/C23H33ClN4O5/c1-33-23-18(24)11-17(13-26-23)19(12-21(30)31)27-22(32)16-3-2-10-28(14-16)20(29)5-4-15-6-8-25-9-7-15/h11,13,15-16,19,25H,2-10,12,14H2,1H3,(H,27,32)(H,30,31)/t16-,19+/m1/s1
InChIKeyPOMPVFVGEMHCEN-APWZRJJASA-N
MW480.99 g/mol
LogP2.39
Rot. Bonds9

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

(3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10624584) has the molecular formula C23H33ClN4O5 and a molecular weight of 480.99 g/mol. Its IUPAC name is (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10624584
Molecular FormulaC23H33ClN4O5
Molecular Weight480.99 g/mol
Exact Mass480.21
IUPAC Name(3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCOc1ncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1Cl
InChIInChI=1S/C23H33ClN4O5/c1-33-23-18(24)11-17(13-26-23)19(12-21(30)31)27-22(32)16-3-2-10-28(14-16)20(29)5-4-15-6-8-25-9-7-15/h11,13,15-16,19,25H,2-10,12,14H2,1H3,(H,27,32)(H,30,31)/t16-,19+/m1/s1
InChIKeyPOMPVFVGEMHCEN-APWZRJJASA-N
XLogP2.39
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(5-chloro-6-methoxy-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-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10624584) is (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is COc1ncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1Cl.
What is the InChIKey of (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is POMPVFVGEMHCEN-APWZRJJASA-N. The full InChI is InChI=1S/C23H33ClN4O5/c1-33-23-18(24)11-17(13-26-23)19(12-21(30)31)27-22(32)16-3-2-10-28(14-16)20(29)5-4-15-6-8-25-9-7-15/h11,13,15-16,19,25H,2-10,12,14H2,1H3,(H,27,32)(H,30,31)/t16-,19+/m1/s1.
What are the key properties of (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 480.99 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloro-6-methoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10624584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).