CID 23550216

C18H26N3O7PS — CID 23550216

IUPAC—
SMILESCC(O)C1C(=O)N2C(CP(=O)=O)=C(SC3CC(C(=O)N(C)C)N(C(=O)O)C3)C(C)C12
InChIInChI=1S/C18H26N3O7PS/c1-8-14-13(9(2)22)17(24)21(14)12(7-29(27)28)15(8)30-10-5-11(16(23)19(3)4)20(6-10)18(25)26/h8-11,13-14,22H,5-7H2,1-4H3,(H,25,26)
InChIKeyGTANUWRROLCBPF-UHFFFAOYSA-N
MW459.46 g/mol
LogP1.17
Rot. Bonds6

About CID 23550216

CID 23550216 (PubChem CID 23550216) has the molecular formula C18H26N3O7PS and a molecular weight of 459.46 g/mol.

Molecular Properties

Compound NameCID 23550216
PubChem CID23550216
Molecular FormulaC18H26N3O7PS
Molecular Weight459.46 g/mol
Exact Mass459.12
IUPAC Name—
SMILESCC(O)C1C(=O)N2C(CP(=O)=O)=C(SC3CC(C(=O)N(C)C)N(C(=O)O)C3)C(C)C12
InChIInChI=1S/C18H26N3O7PS/c1-8-14-13(9(2)22)17(24)21(14)12(7-29(27)28)15(8)30-10-5-11(16(23)19(3)4)20(6-10)18(25)26/h8-11,13-14,22H,5-7H2,1-4H3,(H,25,26)
InChIKeyGTANUWRROLCBPF-UHFFFAOYSA-N
XLogP1.17
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 123444597
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11620925
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-tritiocarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 140925234
(4R,5S,6S)-3-[(3S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705883
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062435
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062498
(4-nitrophenyl)methyl (4R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 135188884
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3R,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 99647538
(4-nitrobenzoyl) (4R)-3-[(3S)-5-(dimethylcarbamoyl)-1-(4-nitrobenzoyl)oxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130263615
cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10211883
(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062730

Frequently Asked Questions

What is the IUPAC name of CID 23550216?
The IUPAC name of CID 23550216 (CID 23550216) is not available.
What is the SMILES notation for CID 23550216?
The canonical SMILES for CID 23550216 is CC(O)C1C(=O)N2C(CP(=O)=O)=C(SC3CC(C(=O)N(C)C)N(C(=O)O)C3)C(C)C12.
What is the InChIKey of CID 23550216?
The InChIKey is GTANUWRROLCBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3O7PS/c1-8-14-13(9(2)22)17(24)21(14)12(7-29(27)28)15(8)30-10-5-11(16(23)19(3)4)20(6-10)18(25)26/h8-11,13-14,22H,5-7H2,1-4H3,(H,25,26).
What are the key properties of CID 23550216?
CID 23550216 has a molecular weight of 459.46 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23550216 is sourced from PubChem (CID 23550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).