(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

C32H41N3O7S3Si — CID 173210364

IUPAC(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
SMILESCC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@]12SCc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C32H41N3O7S3Si/c1-7-31(30(2,3)4,42-46(5)6)26-27(37)34-25(28(38)39)29(43-18-17-24(36)33-19-21-11-9-8-10-12-21)45-32(26,34)44-20-22-13-15-23(16-14-22)35(40)41/h8-16,26,46H,7,17-20H2,1-6H3,(H,33,36)(H,38,39)/t26-,31-,32+/m0/s1
InChIKeyXKYQUQGQTQKLOS-XBZWSRNISA-N
MW703.98 g/mol
LogP6.58
Rot. Bonds15

About (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

(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 (PubChem CID 173210364) has the molecular formula C32H41N3O7S3Si and a molecular weight of 703.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173210364
Molecular FormulaC32H41N3O7S3Si
Molecular Weight703.98 g/mol
Exact Mass703.19
IUPAC Name(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
SMILESCC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@]12SCc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C32H41N3O7S3Si/c1-7-31(30(2,3)4,42-46(5)6)26-27(37)34-25(28(38)39)29(43-18-17-24(36)33-19-21-11-9-8-10-12-21)45-32(26,34)44-20-22-13-15-23(16-14-22)35(40)41/h8-16,26,46H,7,17-20H2,1-6H3,(H,33,36)(H,38,39)/t26-,31-,32+/m0/s1
InChIKeyXKYQUQGQTQKLOS-XBZWSRNISA-N
XLogP6.58
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.98
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 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]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173247161
(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,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 87986360
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
(5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 87986580
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56613450
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55530375
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794734
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
(5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70397949

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]-5-[(4-nitrophenyl)methylsulfanyl]-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]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173210364) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@](O[SiH](C)C)([C@@H]1C(=O)N2C(C(=O)O)=C(SCCC(=O)NCc3ccccc3)S[C@]12SCc1ccc([N+](=O)[O-])cc1)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]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XKYQUQGQTQKLOS-XBZWSRNISA-N. The full InChI is InChI=1S/C32H41N3O7S3Si/c1-7-31(30(2,3)4,42-46(5)6)26-27(37)34-25(28(38)39)29(43-18-17-24(36)33-19-21-11-9-8-10-12-21)45-32(26,34)44-20-22-13-15-23(16-14-22)35(40)41/h8-16,26,46H,7,17-20H2,1-6H3,(H,33,36)(H,38,39)/t26-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 703.98 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173210364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).