(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H36N2O5S2Si — CID 173247161

IUPAC(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@H]12)C(C)(C)C
InChIInChI=1S/C25H36N2O5S2Si/c1-7-25(24(2,3)4,32-35(5)6)18-20(29)27-19(22(30)31)23(34-21(18)27)33-14-13-17(28)26-15-16-11-9-8-10-12-16/h8-12,18,21,35H,7,13-15H2,1-6H3,(H,26,28)(H,30,31)/t18-,21-,25+/m1/s1
InChIKeyFXOKEWMWILMQHS-JYMRHQFYSA-N
MW536.79 g/mol
LogP4.41
Rot. Bonds11

About (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173247161) has the molecular formula C25H36N2O5S2Si and a molecular weight of 536.79 g/mol. Its IUPAC name is (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID173247161
Molecular FormulaC25H36N2O5S2Si
Molecular Weight536.79 g/mol
Exact Mass536.18
IUPAC Name(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@H]12)C(C)(C)C
InChIInChI=1S/C25H36N2O5S2Si/c1-7-25(24(2,3)4,32-35(5)6)18-20(29)27-19(22(30)31)23(34-21(18)27)33-14-13-17(28)26-15-16-11-9-8-10-12-16/h8-12,18,21,35H,7,13-15H2,1-6H3,(H,26,28)(H,30,31)/t18-,21-,25+/m1/s1
InChIKeyFXOKEWMWILMQHS-JYMRHQFYSA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.79
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173210364
N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide
CID 59980460
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980470
N-benzyl-4,4-dimethylpentanamide
CID 59836653
(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154442662
(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173411943
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173247161) is (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@H]12)C(C)(C)C.
What is the InChIKey of (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FXOKEWMWILMQHS-JYMRHQFYSA-N. The full InChI is InChI=1S/C25H36N2O5S2Si/c1-7-25(24(2,3)4,32-35(5)6)18-20(29)27-19(22(30)31)23(34-21(18)27)33-14-13-17(28)26-15-16-11-9-8-10-12-16/h8-12,18,21,35H,7,13-15H2,1-6H3,(H,26,28)(H,30,31)/t18-,21-,25+/m1/s1.
What are the key properties of (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 536.79 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173247161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).