(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C28H30N6O3 — CID 46226897

IUPAC(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)nn2)c1
InChIInChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1
InChIKeyGNNSUMADLWATJP-DEOSSOPVSA-N
MW498.59 g/mol
LogP3.93
Rot. Bonds9

About (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226897) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226897
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)nn2)c1
InChIInChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1
InChIKeyGNNSUMADLWATJP-DEOSSOPVSA-N
XLogP3.93
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226897) is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)nn2)c1.
What is the InChIKey of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is GNNSUMADLWATJP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 498.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).