[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium

C22H28N4O6P+ — CID 91895992

IUPAC[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N4O6P/c1-15(27)25-19(11-18-12-23-14-24-18)21(28)26-9-5-8-20(26)33(31,32)13-17(22(29)30)10-16-6-3-2-4-7-16/h2-4,6-8,12,14,17,19,31-32H,5,9-11,13H2,1H3,(H2-,23,24,25,27,29,30)/p+1
InChIKeySXPHVBIVFMQAKB-UHFFFAOYSA-O
MW475.46 g/mol
LogP1.31
Rot. Bonds10

About [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium

[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium (PubChem CID 91895992) has the molecular formula C22H28N4O6P+ and a molecular weight of 475.46 g/mol. Its IUPAC name is [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium
PubChem CID91895992
Molecular FormulaC22H28N4O6P+
Molecular Weight475.46 g/mol
Exact Mass475.17
IUPAC Name[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N4O6P/c1-15(27)25-19(11-18-12-23-14-24-18)21(28)26-9-5-8-20(26)33(31,32)13-17(22(29)30)10-16-6-3-2-4-7-16/h2-4,6-8,12,14,17,19,31-32H,5,9-11,13H2,1H3,(H2-,23,24,25,27,29,30)/p+1
InChIKeySXPHVBIVFMQAKB-UHFFFAOYSA-O
XLogP1.31
TPSA155.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium?
The IUPAC name of [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium (CID 91895992) is [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium.
What is the SMILES notation for [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium?
The canonical SMILES for [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium is CC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium?
The InChIKey is SXPHVBIVFMQAKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N4O6P/c1-15(27)25-19(11-18-12-23-14-24-18)21(28)26-9-5-8-20(26)33(31,32)13-17(22(29)30)10-16-6-3-2-4-7-16/h2-4,6-8,12,14,17,19,31-32H,5,9-11,13H2,1H3,(H2-,23,24,25,27,29,30)/p+1.
What are the key properties of [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium?
[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium has a molecular weight of 475.46 g/mol, XLogP of 1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-(2-carboxy-3-phenylpropyl)-dihydroxyphosphanium is sourced from PubChem (CID 91895992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).