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

C25H29N5O7P+ — CID 91895994

IUPAC[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C25H28N5O7P/c1-16(31)28-22(11-19-13-26-15-27-19)24(32)30-9-5-8-23(30)38(35,36)14-18(25(33)34)10-20-12-21(29-37-20)17-6-3-2-4-7-17/h2-4,6-8,12-13,15,18,22,35-36H,5,9-11,14H2,1H3,(H2-,26,27,28,31,33,34)/p+1
InChIKeyBGXUYEFABCYDQT-UHFFFAOYSA-O
MW542.51 g/mol
LogP1.96
Rot. Bonds11

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

[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium (PubChem CID 91895994) has the molecular formula C25H29N5O7P+ and a molecular weight of 542.51 g/mol. Its IUPAC name is [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium.

Molecular Properties

Compound Name[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium
PubChem CID91895994
Molecular FormulaC25H29N5O7P+
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C25H28N5O7P/c1-16(31)28-22(11-19-13-26-15-27-19)24(32)30-9-5-8-23(30)38(35,36)14-18(25(33)34)10-20-12-21(29-37-20)17-6-3-2-4-7-17/h2-4,6-8,12-13,15,18,22,35-36H,5,9-11,14H2,1H3,(H2-,26,27,28,31,33,34)/p+1
InChIKeyBGXUYEFABCYDQT-UHFFFAOYSA-O
XLogP1.96
TPSA181.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?
The IUPAC name of [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium (CID 91895994) is [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium.
What is the SMILES notation for [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?
The canonical SMILES for [1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium is CC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCC=C1[P+](O)(O)CC(Cc1cc(-c2ccccc2)no1)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-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?
The InChIKey is BGXUYEFABCYDQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N5O7P/c1-16(31)28-22(11-19-13-26-15-27-19)24(32)30-9-5-8-23(30)38(35,36)14-18(25(33)34)10-20-12-21(29-37-20)17-6-3-2-4-7-17/h2-4,6-8,12-13,15,18,22,35-36H,5,9-11,14H2,1H3,(H2-,26,27,28,31,33,34)/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-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium?
[1-[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-2,3-dihydropyrrol-5-yl]-[2-carboxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium has a molecular weight of 542.51 g/mol, XLogP of 1.96, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-(3-phenyl-1,2-oxazol-5-yl)propyl]-dihydroxyphosphanium is sourced from PubChem (CID 91895994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).