(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C49H59N5O9S2Si2 — CID 91343515

IUPAC(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(SC3CN(c4nc(C(=O)N5CC(O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C5)cs4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C49H59N5O9S2Si2/c1-30-40-39(31(2)62-66(9,10)48(3,4)5)44(56)53(40)41(46(58)61-45(57)32-21-23-33(24-22-32)54(59)60)42(30)65-35-27-52(28-35)47-50-38(29-64-47)43(55)51-25-34(26-51)63-67(49(6,7)8,36-17-13-11-14-18-36)37-19-15-12-16-20-37/h11-24,29-31,34-35,39-40H,25-28H2,1-10H3/t30-,31-,39-,40-/m1/s1
InChIKeyVZACZPPWFVMLAP-PDJAORMFSA-N
MW982.34 g/mol
LogP7.86
Rot. Bonds14

About (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91343515) has the molecular formula C49H59N5O9S2Si2 and a molecular weight of 982.34 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID91343515
Molecular FormulaC49H59N5O9S2Si2
Molecular Weight982.34 g/mol
Exact Mass981.33
IUPAC Name(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(SC3CN(c4nc(C(=O)N5CC(O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C5)cs4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C49H59N5O9S2Si2/c1-30-40-39(31(2)62-66(9,10)48(3,4)5)44(56)53(40)41(46(58)61-45(57)32-21-23-33(24-22-32)54(59)60)42(30)65-35-27-52(28-35)47-50-38(29-64-47)43(55)51-25-34(26-51)63-67(49(6,7)8,36-17-13-11-14-18-36)37-19-15-12-16-20-37/h11-24,29-31,34-35,39-40H,25-28H2,1-10H3/t30-,31-,39-,40-/m1/s1
InChIKeyVZACZPPWFVMLAP-PDJAORMFSA-N
XLogP7.86
TPSA161.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.34
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91343515) is (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(SC3CN(c4nc(C(=O)N5CC(O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C5)cs4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VZACZPPWFVMLAP-PDJAORMFSA-N. The full InChI is InChI=1S/C49H59N5O9S2Si2/c1-30-40-39(31(2)62-66(9,10)48(3,4)5)44(56)53(40)41(46(58)61-45(57)32-21-23-33(24-22-32)54(59)60)42(30)65-35-27-52(28-35)47-50-38(29-64-47)43(55)51-25-34(26-51)63-67(49(6,7)8,36-17-13-11-14-18-36)37-19-15-12-16-20-37/h11-24,29-31,34-35,39-40H,25-28H2,1-10H3/t30-,31-,39-,40-/m1/s1.
What are the key properties of (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 982.34 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-[4-[3-[tert-butyl(diphenyl)silyl]oxyazetidine-1-carbonyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91343515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).