pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate

C24H23N4O7S+ — CID 70390654

IUPACpyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
SMILESO=C(NC(C(=O)NC1CN(S(=O)(=O)O[n+]2ccccc2)C1=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H22N4O7S/c29-22(25-20-16-28(23(20)30)36(32,33)35-27-14-8-3-9-15-27)21(19-12-6-2-7-13-19)26-24(31)34-17-18-10-4-1-5-11-18/h1-15,20-21H,16-17H2,(H-,25,26,29,31)/p+1
InChIKeyMAFVWOJQTOXTPA-UHFFFAOYSA-O
MW511.54 g/mol
LogP0.64
Rot. Bonds9

About pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate

pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate (PubChem CID 70390654) has the molecular formula C24H23N4O7S+ and a molecular weight of 511.54 g/mol. Its IUPAC name is pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
PubChem CID70390654
Molecular FormulaC24H23N4O7S+
Molecular Weight511.54 g/mol
Exact Mass511.13
IUPAC Namepyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
SMILESO=C(NC(C(=O)NC1CN(S(=O)(=O)O[n+]2ccccc2)C1=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H22N4O7S/c29-22(25-20-16-28(23(20)30)36(32,33)35-27-14-8-3-9-15-27)21(19-12-6-2-7-13-19)26-24(31)34-17-18-10-4-1-5-11-18/h1-15,20-21H,16-17H2,(H-,25,26,29,31)/p+1
InChIKeyMAFVWOJQTOXTPA-UHFFFAOYSA-O
XLogP0.64
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
CID 138730876

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate?
The IUPAC name of pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate (CID 70390654) is pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate.
What is the SMILES notation for pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate?
The canonical SMILES for pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate is O=C(NC(C(=O)NC1CN(S(=O)(=O)O[n+]2ccccc2)C1=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate?
The InChIKey is MAFVWOJQTOXTPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4O7S/c29-22(25-20-16-28(23(20)30)36(32,33)35-27-14-8-3-9-15-27)21(19-12-6-2-7-13-19)26-24(31)34-17-18-10-4-1-5-11-18/h1-15,20-21H,16-17H2,(H-,25,26,29,31)/p+1.
What are the key properties of pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate?
pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate has a molecular weight of 511.54 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate is sourced from PubChem (CID 70390654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).