6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate

C34H42N2O7S — CID 101191921

IUPAC6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
SMILESCCOC(=O)C1N2CCCC(=O)C12C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C34H42N2O7S/c1-7-42-30(38)28-34(26(37)14-11-17-35(28)34)31(39)43-29-27(25-15-16-33(29,6)32(25,4)5)36(23-19-21(2)18-22(3)20-23)44(40,41)24-12-9-8-10-13-24/h8-10,12-13,18-20,25,27-29H,7,11,14-17H2,1-6H3/t25-,27-,28?,29-,33+,34?,35?/m1/s1
InChIKeyQAPFSOCCAGADQV-BTPHKOIISA-N
MW622.78 g/mol
LogP4.58
Rot. Bonds8

About 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate

6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate (PubChem CID 101191921) has the molecular formula C34H42N2O7S and a molecular weight of 622.78 g/mol. Its IUPAC name is 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
PubChem CID101191921
Molecular FormulaC34H42N2O7S
Molecular Weight622.78 g/mol
Exact Mass622.27
IUPAC Name6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
SMILESCCOC(=O)C1N2CCCC(=O)C12C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C34H42N2O7S/c1-7-42-30(38)28-34(26(37)14-11-17-35(28)34)31(39)43-29-27(25-15-16-33(29,6)32(25,4)5)36(23-19-21(2)18-22(3)20-23)44(40,41)24-12-9-8-10-13-24/h8-10,12-13,18-20,25,27-29H,7,11,14-17H2,1-6H3/t25-,27-,28?,29-,33+,34?,35?/m1/s1
InChIKeyQAPFSOCCAGADQV-BTPHKOIISA-N
XLogP4.58
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate with MolForge

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Related Compounds

1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
CID 11468014
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 11284820
trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
CID 11238169
[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
CID 135055127
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 154926483
1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
CID 11226674
3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate
CID 139175143
N-(3,5-dimethylphenyl)-N-[(1S,2R,3S,4R)-4,7,7-trimethyl-3-[(5S,6R)-5-methyl-3-phenyloxazinan-6-yl]oxy-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 10897222
[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
CID 10985165
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclohexyl-N-methylacetamide
CID 92679532
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
CID 11267780

Frequently Asked Questions

What is the IUPAC name of 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate?
The IUPAC name of 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate (CID 101191921) is 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate.
What is the SMILES notation for 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate?
The canonical SMILES for 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate is CCOC(=O)C1N2CCCC(=O)C12C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate?
The InChIKey is QAPFSOCCAGADQV-BTPHKOIISA-N. The full InChI is InChI=1S/C34H42N2O7S/c1-7-42-30(38)28-34(26(37)14-11-17-35(28)34)31(39)43-29-27(25-15-16-33(29,6)32(25,4)5)36(23-19-21(2)18-22(3)20-23)44(40,41)24-12-9-8-10-13-24/h8-10,12-13,18-20,25,27-29H,7,11,14-17H2,1-6H3/t25-,27-,28?,29-,33+,34?,35?/m1/s1.
What are the key properties of 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate?
6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate has a molecular weight of 622.78 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate is sourced from PubChem (CID 101191921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).