CID 59932262

C16H20BN4O4PS — CID 59932262

IUPAC—
SMILES[B]/N=P/OC(=O)C1=C(SCCc2nccn2C)[C@H](C)C2C(C(C)O)C(=O)N12
InChIInChI=1S/C16H20BN4O4PS/c1-8-12-11(9(2)22)15(23)21(12)13(16(24)25-26-19-17)14(8)27-7-4-10-18-5-6-20(10)3/h5-6,8-9,11-12,22H,4,7H2,1-3H3/t8-,9?,11?,12?/m1/s1
InChIKeyKNDYXEXXTDBSJN-NVGMAVIKSA-N
MW406.21 g/mol
LogP1.44
Rot. Bonds7

About CID 59932262

CID 59932262 (PubChem CID 59932262) has the molecular formula C16H20BN4O4PS and a molecular weight of 406.21 g/mol.

Molecular Properties

Compound NameCID 59932262
PubChem CID59932262
Molecular FormulaC16H20BN4O4PS
Molecular Weight406.21 g/mol
Exact Mass406.10
IUPAC Name—
SMILES[B]/N=P/OC(=O)C1=C(SCCc2nccn2C)[C@H](C)C2C(C(C)O)C(=O)N12
InChIInChI=1S/C16H20BN4O4PS/c1-8-12-11(9(2)22)15(23)21(12)13(16(24)25-26-19-17)14(8)27-7-4-10-18-5-6-20(10)3/h5-6,8-9,11-12,22H,4,7H2,1-3H3/t8-,9?,11?,12?/m1/s1
InChIKeyKNDYXEXXTDBSJN-NVGMAVIKSA-N
XLogP1.44
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475363
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57320462
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718422
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475373
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57104783
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-(1H-imidazol-5-yl)ethylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57216569
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57015589
(4-nitrophenyl)methyl (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56980994
sodium (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139746858
(4-nitrophenyl)methyl (4S,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606741
sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59932244
(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57130482

Frequently Asked Questions

What is the IUPAC name of CID 59932262?
The IUPAC name of CID 59932262 (CID 59932262) is not available.
What is the SMILES notation for CID 59932262?
The canonical SMILES for CID 59932262 is [B]/N=P/OC(=O)C1=C(SCCc2nccn2C)[C@H](C)C2C(C(C)O)C(=O)N12.
What is the InChIKey of CID 59932262?
The InChIKey is KNDYXEXXTDBSJN-NVGMAVIKSA-N. The full InChI is InChI=1S/C16H20BN4O4PS/c1-8-12-11(9(2)22)15(23)21(12)13(16(24)25-26-19-17)14(8)27-7-4-10-18-5-6-20(10)3/h5-6,8-9,11-12,22H,4,7H2,1-3H3/t8-,9?,11?,12?/m1/s1.
What are the key properties of CID 59932262?
CID 59932262 has a molecular weight of 406.21 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59932262 is sourced from PubChem (CID 59932262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).