CID 45278229

C23H32NO4SSi — CID 45278229

IUPAC—
SMILESC=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C23H32NO4SSi/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1
InChIKeyAAYWVNOJRPPCSZ-FYINFDKHSA-N
MW446.67 g/mol
LogP4.66
Rot. Bonds8

About CID 45278229

CID 45278229 (PubChem CID 45278229) has the molecular formula C23H32NO4SSi and a molecular weight of 446.67 g/mol.

Molecular Properties

Compound NameCID 45278229
PubChem CID45278229
Molecular FormulaC23H32NO4SSi
Molecular Weight446.67 g/mol
Exact Mass446.18
IUPAC Name—
SMILESC=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C23H32NO4SSi/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1
InChIKeyAAYWVNOJRPPCSZ-FYINFDKHSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-Allyl 6-((R)-1-((tert-butyldimethylsilyl)oxy)ethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12151249
allyl (4R,5S,6S)-3-[(2S,4S)-1-allyloxycarbonyl-2-(2-fluoroethyloxymethyl)pyrrolidin-4-yl]thio-6-[(1R)-1-(t-butyldimethylsilyloxy)ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57089568
prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57112657
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(iodomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10075024
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10432026
prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10647345
prop-2-enyl (5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10789871
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11166554
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11317592
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11444957
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(oxolan-2-ylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14327215
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14520313

Frequently Asked Questions

What is the IUPAC name of CID 45278229?
The IUPAC name of CID 45278229 (CID 45278229) is not available.
What is the SMILES notation for CID 45278229?
The canonical SMILES for CID 45278229 is C=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of CID 45278229?
The InChIKey is AAYWVNOJRPPCSZ-FYINFDKHSA-N. The full InChI is InChI=1S/C23H32NO4SSi/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1.
What are the key properties of CID 45278229?
CID 45278229 has a molecular weight of 446.67 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45278229 is sourced from PubChem (CID 45278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).