(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid

C25H26N4O4 — CID 56664974

IUPAC(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O4/c1-16(2)14-21(24(31)32)28-23(30)18-10-8-17(9-11-18)19-12-13-22(26-15-19)29-25(33)27-20-6-4-3-5-7-20/h3-13,15-16,21H,14H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,29,33)/t21-/m0/s1
InChIKeyYSBDVLPUESUTGV-NRFANRHFSA-N
MW446.51 g/mol
LogP4.62
Rot. Bonds8

About (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid (PubChem CID 56664974) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid
PubChem CID56664974
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O4/c1-16(2)14-21(24(31)32)28-23(30)18-10-8-17(9-11-18)19-12-13-22(26-15-19)29-25(33)27-20-6-4-3-5-7-20/h3-13,15-16,21H,14H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,29,33)/t21-/m0/s1
InChIKeyYSBDVLPUESUTGV-NRFANRHFSA-N
XLogP4.62
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid (CID 56664974) is (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid?
The InChIKey is YSBDVLPUESUTGV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(2)14-21(24(31)32)28-23(30)18-10-8-17(9-11-18)19-12-13-22(26-15-19)29-25(33)27-20-6-4-3-5-7-20/h3-13,15-16,21H,14H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,29,33)/t21-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-[6-(phenylcarbamoylamino)-3-pyridinyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 56664974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).