dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium

C53H51N8O17+ — CID 90984209

IUPACdimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCC/N=C(\N=COOC(=O)c5ccc([N+](=O)[O-])cc5)NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C53H50N8O17/c1-31(2)44-45-32(3)42(46(57(45)47(44)62)51(66)76-48(63)34-13-19-37(20-14-34)58(68)69)29-74-43-12-7-10-40-33(9-6-11-41(40)43)25-28-61(4,5)27-8-26-54-52(55-30-75-78-50(65)36-17-23-39(24-18-36)60(72)73)56-53(67)77-49(64)35-15-21-38(22-16-35)59(70)71/h6-7,9-24,30-32,44-45H,8,25-29H2,1-5H3/p+1/t32-,44+,45+/m0/s1
InChIKeyWNZWOZMDUDDOST-KXRGGDPISA-O
MW1072.03 g/mol
LogP7.46
Rot. Bonds20

About dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium

dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium (PubChem CID 90984209) has the molecular formula C53H51N8O17+ and a molecular weight of 1072.03 g/mol. Its IUPAC name is dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium
PubChem CID90984209
Molecular FormulaC53H51N8O17+
Molecular Weight1072.03 g/mol
Exact Mass1071.34
IUPAC Namedimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCC/N=C(\N=COOC(=O)c5ccc([N+](=O)[O-])cc5)NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C53H50N8O17/c1-31(2)44-45-32(3)42(46(57(45)47(44)62)51(66)76-48(63)34-13-19-37(20-14-34)58(68)69)29-74-43-12-7-10-40-33(9-6-11-41(40)43)25-28-61(4,5)27-8-26-54-52(55-30-75-78-50(65)36-17-23-39(24-18-36)60(72)73)56-53(67)77-49(64)35-15-21-38(22-16-35)59(70)71/h6-7,9-24,30-32,44-45H,8,25-29H2,1-5H3/p+1/t32-,44+,45+/m0/s1
InChIKeyWNZWOZMDUDDOST-KXRGGDPISA-O
XLogP7.46
TPSA317.98 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.03
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium with MolForge

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Related Compounds

dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-[2-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium
CID 91250582
dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium
CID 91067331
2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate
CID 91582417
dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate
CID 91156102
methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91373221
(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,6R)-3-[[[4-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 157160047
(4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158801580
(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
(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-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 160528555
(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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium?
The IUPAC name of dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium (CID 90984209) is dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium?
The canonical SMILES for dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCC/N=C(\N=COOC(=O)c5ccc([N+](=O)[O-])cc5)NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12.
What is the InChIKey of dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium?
The InChIKey is WNZWOZMDUDDOST-KXRGGDPISA-O. The full InChI is InChI=1S/C53H50N8O17/c1-31(2)44-45-32(3)42(46(57(45)47(44)62)51(66)76-48(63)34-13-19-37(20-14-34)58(68)69)29-74-43-12-7-10-40-33(9-6-11-41(40)43)25-28-61(4,5)27-8-26-54-52(55-30-75-78-50(65)36-17-23-39(24-18-36)60(72)73)56-53(67)77-49(64)35-15-21-38(22-16-35)59(70)71/h6-7,9-24,30-32,44-45H,8,25-29H2,1-5H3/p+1/t32-,44+,45+/m0/s1.
What are the key properties of dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium?
dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium has a molecular weight of 1072.03 g/mol, XLogP of 7.46, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium is sourced from PubChem (CID 90984209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).