(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid

C26H38N4O4 — CID 153352944

IUPAC(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(N3CCCC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C26H38N4O4/c1-17(2)11-23(30-10-8-18(3)12-24(30)31)26(34)28-22(14-25(32)33)20-13-21(16-27-15-20)29-9-6-5-7-19(29)4/h8,10,12-13,15-17,19,22-23,26,28,34H,5-7,9,11,14H2,1-4H3,(H,32,33)/t19-,22+,23?,26?/m0/s1
InChIKeyJJZBLISTLFLRKZ-DLTAQBJQSA-N
MW470.61 g/mol
LogP3.64
Rot. Bonds10

About (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid

(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid (PubChem CID 153352944) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid
PubChem CID153352944
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(N3CCCC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C26H38N4O4/c1-17(2)11-23(30-10-8-18(3)12-24(30)31)26(34)28-22(14-25(32)33)20-13-21(16-27-15-20)29-9-6-5-7-19(29)4/h8,10,12-13,15-17,19,22-23,26,28,34H,5-7,9,11,14H2,1-4H3,(H,32,33)/t19-,22+,23?,26?/m0/s1
InChIKeyJJZBLISTLFLRKZ-DLTAQBJQSA-N
XLogP3.64
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid (CID 153352944) is (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid is Cc1ccn(C(CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(N3CCCC[C@@H]3C)c2)c(=O)c1.
What is the InChIKey of (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid?
The InChIKey is JJZBLISTLFLRKZ-DLTAQBJQSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-17(2)11-23(30-10-8-18(3)12-24(30)31)26(34)28-22(14-25(32)33)20-13-21(16-27-15-20)29-9-6-5-7-19(29)4/h8,10,12-13,15-17,19,22-23,26,28,34H,5-7,9,11,14H2,1-4H3,(H,32,33)/t19-,22+,23?,26?/m0/s1.
What are the key properties of (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid?
(3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid has a molecular weight of 470.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-hydroxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentyl]amino]-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 153352944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).