(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C45H48N8O18Si — CID 140611145

IUPAC(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3C[C@@H](O)[C@H](N=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C45H48N8O18Si/c1-6-72(7-2,8-3)71-25(5)35-36-24(4)32(37(50(36)38(35)55)42(59)68-39(56)26-9-15-29(16-10-26)51(62)63)21-49-22-33(34(54)23-49)46-43(47-44(60)69-40(57)27-11-17-30(18-12-27)52(64)65)48-45(61)70-41(58)28-13-19-31(20-14-28)53(66)67/h9-20,24-25,33-36,54H,6-8,21-23H2,1-5H3,(H2,46,47,48,60,61)/t24-,25+,33+,34+,35+,36+/m0/s1
InChIKeyBTBYPPGZMDOATP-RNPCHMSESA-N
MW1017.00 g/mol
LogP4.77
Rot. Bonds16

About (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 140611145) has the molecular formula C45H48N8O18Si and a molecular weight of 1017.00 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID140611145
Molecular FormulaC45H48N8O18Si
Molecular Weight1017.00 g/mol
Exact Mass1016.29
IUPAC Name(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3C[C@@H](O)[C@H](N=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C45H48N8O18Si/c1-6-72(7-2,8-3)71-25(5)35-36-24(4)32(37(50(36)38(35)55)42(59)68-39(56)26-9-15-29(16-10-26)51(62)63)21-49-22-33(34(54)23-49)46-43(47-44(60)69-40(57)27-11-17-30(18-12-27)52(64)65)48-45(61)70-41(58)28-13-19-31(20-14-28)53(66)67/h9-20,24-25,33-36,54H,6-8,21-23H2,1-5H3,(H2,46,47,48,60,61)/t24-,25+,33+,34+,35+,36+/m0/s1
InChIKeyBTBYPPGZMDOATP-RNPCHMSESA-N
XLogP4.77
TPSA348.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.00
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrobenzoyl) (4S,5R,6S)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501638
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611167
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501631
(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215744
(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130434356
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
CID 89126633
CID 89126633
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215750
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215721
(4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 157467898
CID 88875437
CID 88875437
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90968004

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 140611145) is (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3C[C@@H](O)[C@H](N=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BTBYPPGZMDOATP-RNPCHMSESA-N. The full InChI is InChI=1S/C45H48N8O18Si/c1-6-72(7-2,8-3)71-25(5)35-36-24(4)32(37(50(36)38(35)55)42(59)68-39(56)26-9-15-29(16-10-26)51(62)63)21-49-22-33(34(54)23-49)46-43(47-44(60)69-40(57)27-11-17-30(18-12-27)52(64)65)48-45(61)70-41(58)28-13-19-31(20-14-28)53(66)67/h9-20,24-25,33-36,54H,6-8,21-23H2,1-5H3,(H2,46,47,48,60,61)/t24-,25+,33+,34+,35+,36+/m0/s1.
What are the key properties of (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1017.00 g/mol, XLogP of 4.77, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 140611145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).