(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

C26H27N5O5 — CID 70813702

IUPAC(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCC[C@](O)(c1ccc(-c2ccc(OC)nc2)nc1)[C@H](CCn1nnc2cc(C)ccc2c1=O)C(=O)O
InChIInChI=1S/C26H27N5O5/c1-4-26(35,18-7-9-21(27-15-18)17-6-10-23(36-3)28-14-17)20(25(33)34)11-12-31-24(32)19-8-5-16(2)13-22(19)29-30-31/h5-10,13-15,20,35H,4,11-12H2,1-3H3,(H,33,34)/t20-,26+/m1/s1
InChIKeyCGOMEYRITBBABL-IBVKSMDESA-N
MW489.53 g/mol
LogP2.95
Rot. Bonds9

About (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 70813702) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID70813702
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCC[C@](O)(c1ccc(-c2ccc(OC)nc2)nc1)[C@H](CCn1nnc2cc(C)ccc2c1=O)C(=O)O
InChIInChI=1S/C26H27N5O5/c1-4-26(35,18-7-9-21(27-15-18)17-6-10-23(36-3)28-14-17)20(25(33)34)11-12-31-24(32)19-8-5-16(2)13-22(19)29-30-31/h5-10,13-15,20,35H,4,11-12H2,1-3H3,(H,33,34)/t20-,26+/m1/s1
InChIKeyCGOMEYRITBBABL-IBVKSMDESA-N
XLogP2.95
TPSA140.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 70813702) is (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is CC[C@](O)(c1ccc(-c2ccc(OC)nc2)nc1)[C@H](CCn1nnc2cc(C)ccc2c1=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is CGOMEYRITBBABL-IBVKSMDESA-N. The full InChI is InChI=1S/C26H27N5O5/c1-4-26(35,18-7-9-21(27-15-18)17-6-10-23(36-3)28-14-17)20(25(33)34)11-12-31-24(32)19-8-5-16(2)13-22(19)29-30-31/h5-10,13-15,20,35H,4,11-12H2,1-3H3,(H,33,34)/t20-,26+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 489.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-3-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 70813702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).