CID 59932222

C17H18BN4O4PS2 — CID 59932222

IUPAC—
SMILES[B]/N=P/OC(=O)C1=C(SCCc2ncc3sccn23)[C@H](C)C2C(C(C)O)C(=O)N12
InChIInChI=1S/C17H18BN4O4PS2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26-27-20-18)15(8)29-5-3-10-19-7-11-21(10)4-6-28-11/h4,6-9,12-13,23H,3,5H2,1-2H3/t8-,9?,12?,13?/m1/s1
InChIKeyBCJOUGIXSOQJAC-PVIHBSMPSA-N
MW448.28 g/mol
LogP2.41
Rot. Bonds7

About CID 59932222

CID 59932222 (PubChem CID 59932222) has the molecular formula C17H18BN4O4PS2 and a molecular weight of 448.28 g/mol.

Molecular Properties

Compound NameCID 59932222
PubChem CID59932222
Molecular FormulaC17H18BN4O4PS2
Molecular Weight448.28 g/mol
Exact Mass448.06
IUPAC Name—
SMILES[B]/N=P/OC(=O)C1=C(SCCc2ncc3sccn23)[C@H](C)C2C(C(C)O)C(=O)N12
InChIInChI=1S/C17H18BN4O4PS2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26-27-20-18)15(8)29-5-3-10-19-7-11-21(10)4-6-28-11/h4,6-9,12-13,23H,3,5H2,1-2H3/t8-,9?,12?,13?/m1/s1
InChIKeyBCJOUGIXSOQJAC-PVIHBSMPSA-N
XLogP2.41
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-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
CID 59932262
CID 59932262
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722293
(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54499543
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]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475363
(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
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
(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
(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
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 127045922

Frequently Asked Questions

What is the IUPAC name of CID 59932222?
The IUPAC name of CID 59932222 (CID 59932222) is not available.
What is the SMILES notation for CID 59932222?
The canonical SMILES for CID 59932222 is [B]/N=P/OC(=O)C1=C(SCCc2ncc3sccn23)[C@H](C)C2C(C(C)O)C(=O)N12.
What is the InChIKey of CID 59932222?
The InChIKey is BCJOUGIXSOQJAC-PVIHBSMPSA-N. The full InChI is InChI=1S/C17H18BN4O4PS2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26-27-20-18)15(8)29-5-3-10-19-7-11-21(10)4-6-28-11/h4,6-9,12-13,23H,3,5H2,1-2H3/t8-,9?,12?,13?/m1/s1.
What are the key properties of CID 59932222?
CID 59932222 has a molecular weight of 448.28 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59932222 is sourced from PubChem (CID 59932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).