(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

C26H26N4O4 — CID 67182825

IUPAC(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)nc1
InChIInChI=1S/C26H26N4O4/c1-17-6-12-22(27-16-17)19-10-7-18(8-11-19)9-13-24(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-23(20)28-29-30/h2-8,10-12,16,21,24,31H,9,13-15H2,1H3,(H,33,34)/t21-,24+/m0/s1
InChIKeyAMJPXYCWWSDPLF-XUZZJYLKSA-N
MW458.52 g/mol
LogP3.25
Rot. Bonds9

About (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 67182825) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID67182825
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)nc1
InChIInChI=1S/C26H26N4O4/c1-17-6-12-22(27-16-17)19-10-7-18(8-11-19)9-13-24(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-23(20)28-29-30/h2-8,10-12,16,21,24,31H,9,13-15H2,1H3,(H,33,34)/t21-,24+/m0/s1
InChIKeyAMJPXYCWWSDPLF-XUZZJYLKSA-N
XLogP3.25
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67183047
(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67182724
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one
CID 67182218
(2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 87301060
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182987
(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68767737
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67184339
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182247
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
CID 25008173
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68888732
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826574

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 67182825) is (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is Cc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)nc1.
What is the InChIKey of (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is AMJPXYCWWSDPLF-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17-6-12-22(27-16-17)19-10-7-18(8-11-19)9-13-24(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-23(20)28-29-30/h2-8,10-12,16,21,24,31H,9,13-15H2,1H3,(H,33,34)/t21-,24+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 67182825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).