4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid

C28H36N4O4 — CID 20596038

IUPAC4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
SMILESCC(C)CC(NC(Cc1cncn1COCc1ccccc1)C(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C28H36N4O4/c1-21(2)15-26(28(34)35)31-25(27(33)30-14-13-22-9-5-3-6-10-22)16-24-17-29-19-32(24)20-36-18-23-11-7-4-8-12-23/h3-12,17,19,21,25-26,31H,13-16,18,20H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyOSQAVWNGBAASQO-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.42
Rot. Bonds15

About 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid

4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid (PubChem CID 20596038) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
PubChem CID20596038
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
SMILESCC(C)CC(NC(Cc1cncn1COCc1ccccc1)C(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C28H36N4O4/c1-21(2)15-26(28(34)35)31-25(27(33)30-14-13-22-9-5-3-6-10-22)16-24-17-29-19-32(24)20-36-18-23-11-7-4-8-12-23/h3-12,17,19,21,25-26,31H,13-16,18,20H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyOSQAVWNGBAASQO-UHFFFAOYSA-N
XLogP3.42
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid (CID 20596038) is 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid is CC(C)CC(NC(Cc1cncn1COCc1ccccc1)C(=O)NCCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid?
The InChIKey is OSQAVWNGBAASQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-21(2)15-26(28(34)35)31-25(27(33)30-14-13-22-9-5-3-6-10-22)16-24-17-29-19-32(24)20-36-18-23-11-7-4-8-12-23/h3-12,17,19,21,25-26,31H,13-16,18,20H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid?
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid has a molecular weight of 492.62 g/mol, XLogP of 3.42, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 20596038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).