5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid

C37H39N2O8P — CID 20659611

IUPAC5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)CC(NC(=O)COc1ccccc1-c1ccccc1)C(=O)NC(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N2O8P/c1-26(2)22-32(38-35(41)25-46-34-21-13-12-20-30(34)27-14-6-3-7-15-27)37(44)39-31(23-36(42)43)33(40)24-47-48(45,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,26,31-32H,22-25H2,1-2H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyKJDOGEPCIXJPCV-UHFFFAOYSA-N
MW670.70 g/mol
LogP4.74
Rot. Bonds17

About 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid

5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid (PubChem CID 20659611) has the molecular formula C37H39N2O8P and a molecular weight of 670.70 g/mol. Its IUPAC name is 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid
PubChem CID20659611
Molecular FormulaC37H39N2O8P
Molecular Weight670.70 g/mol
Exact Mass670.24
IUPAC Name5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)CC(NC(=O)COc1ccccc1-c1ccccc1)C(=O)NC(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N2O8P/c1-26(2)22-32(38-35(41)25-46-34-21-13-12-20-30(34)27-14-6-3-7-15-27)37(44)39-31(23-36(42)43)33(40)24-47-48(45,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,26,31-32H,22-25H2,1-2H3,(H,38,41)(H,39,44)(H,42,43)
InChIKeyKJDOGEPCIXJPCV-UHFFFAOYSA-N
XLogP4.74
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.70
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

methyl N-[4-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]carbamate
CID 47985288
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386
3-methyl-N'-[2-(2-phenylphenoxy)acetyl]butanehydrazide
CID 9470420
N-[(2S)-3-methylbutan-2-yl]-2-(2-phenylphenoxy)acetamide
CID 8923326
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
N-(1-methoxypropan-2-yl)-2-(2-phenylphenoxy)acetamide
CID 18166557
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylphenoxy)acetamide
CID 7936643
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(2-phenylphenoxy)acetamide
CID 7948811
CID 59958038
CID 59958038
2-methyl-N'-[2-(2-phenylphenoxy)acetyl]pentanehydrazide
CID 78771942
methyl (2R)-4-methyl-2-[[2-[2-(phenylcarbamoyl)phenoxy]acetyl]amino]pentanoate
CID 9018532
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584

Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid (CID 20659611) is 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid is CC(C)CC(NC(=O)COc1ccccc1-c1ccccc1)C(=O)NC(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The InChIKey is KJDOGEPCIXJPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2O8P/c1-26(2)22-32(38-35(41)25-46-34-21-13-12-20-30(34)27-14-6-3-7-15-27)37(44)39-31(23-36(42)43)33(40)24-47-48(45,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,26,31-32H,22-25H2,1-2H3,(H,38,41)(H,39,44)(H,42,43).
What are the key properties of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid has a molecular weight of 670.70 g/mol, XLogP of 4.74, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).