(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid

C25H27N3O3 — CID 11796226

IUPAC(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H27N3O3/c1-17(2)14-23(25(30)31)28-24(29)22-15-20(27-16-18-10-12-26-13-11-18)8-9-21(22)19-6-4-3-5-7-19/h3-13,15,17,23,27H,14,16H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyFTCZIJXHWDHTQT-QHCPKHFHSA-N
MW417.51 g/mol
LogP4.59
Rot. Bonds9

About (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid (PubChem CID 11796226) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid
PubChem CID11796226
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H27N3O3/c1-17(2)14-23(25(30)31)28-24(29)22-15-20(27-16-18-10-12-26-13-11-18)8-9-21(22)19-6-4-3-5-7-19/h3-13,15,17,23,27H,14,16H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyFTCZIJXHWDHTQT-QHCPKHFHSA-N
XLogP4.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid (CID 11796226) is (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid?
The InChIKey is FTCZIJXHWDHTQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(2)14-23(25(30)31)28-24(29)22-15-20(27-16-18-10-12-26-13-11-18)8-9-21(22)19-6-4-3-5-7-19/h3-13,15,17,23,27H,14,16H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-phenyl-5-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 11796226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).