bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate

C93H110N10O38 — CID 165007051

IUPACbis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3CC4(CC4)C[C@H]3C)cc2OC)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC3(CC3)C[C@H]2CO)cc1OC.COc1ccc([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.O=C=O.O=C=O
InChIInChI=1S/C36H44N4O12.C35H44N4O12.C20H22N2O10.2CO2/c1-22-18-35(8-9-35)20-37(22)32(41)23-14-28(48-2)30(16-25(23)39(44)45)51-12-6-5-7-13-52-31-17-26(40(46)47)24(15-29(31)49-3)33(42)38-21-36(10-11-36)19-27(38)34(43)50-4;1-48-28-12-24(32(42)36-20-34(6-7-34)16-22(36)18-40)26(38(44)45)14-30(28)50-10-4-3-5-11-51-31-15-27(39(46)47)25(13-29(31)49-2)33(43)37-21-35(8-9-35)17-23(37)19-41;1-29-16-7-6-13(21(25)26)10-18(16)31-8-4-3-5-9-32-19-12-15(22(27)28)14(20(23)24)11-17(19)30-2;2*2-1-3/h14-17,22,27H,5-13,18-21H2,1-4H3;12-15,22-23,40-41H,3-11,16-21H2,1-2H3;6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,24);;/t22-,27+;22-,23-;;;/m10.../s1
InChIKeyJCSHTKDQBKSUCE-WXJZQCMMSA-N
MW1975.93 g/mol
LogP12.13
Rot. Bonds44

About bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate

bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 165007051) has the molecular formula C93H110N10O38 and a molecular weight of 1975.93 g/mol. Its IUPAC name is bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namebis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID165007051
Molecular FormulaC93H110N10O38
Molecular Weight1975.93 g/mol
Exact Mass1974.70
IUPAC Namebis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3CC4(CC4)C[C@H]3C)cc2OC)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC3(CC3)C[C@H]2CO)cc1OC.COc1ccc([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.O=C=O.O=C=O
InChIInChI=1S/C36H44N4O12.C35H44N4O12.C20H22N2O10.2CO2/c1-22-18-35(8-9-35)20-37(22)32(41)23-14-28(48-2)30(16-25(23)39(44)45)51-12-6-5-7-13-52-31-17-26(40(46)47)24(15-29(31)49-3)33(42)38-21-36(10-11-36)19-27(38)34(43)50-4;1-48-28-12-24(32(42)36-20-34(6-7-34)16-22(36)18-40)26(38(44)45)14-30(28)50-10-4-3-5-11-51-31-15-27(39(46)47)25(13-29(31)49-2)33(43)37-21-35(8-9-35)17-23(37)19-41;1-29-16-7-6-13(21(25)26)10-18(16)31-8-4-3-5-9-32-19-12-15(22(27)28)14(20(23)24)11-17(19)30-2;2*2-1-3/h14-17,22,27H,5-13,18-21H2,1-4H3;12-15,22-23,40-41H,3-11,16-21H2,1-2H3;6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,24);;/t22-,27+;22-,23-;;;/m10.../s1
InChIKeyJCSHTKDQBKSUCE-WXJZQCMMSA-N
XLogP12.13
TPSA623.18 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds44
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001975.93
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate with MolForge

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Related Compounds

(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 165007051) is bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate is COC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc([N+](=O)[O-])c(C(=O)N3CC4(CC4)C[C@H]3C)cc2OC)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC3(CC3)C[C@H]2CO)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC3(CC3)C[C@H]2CO)cc1OC.COc1ccc([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is JCSHTKDQBKSUCE-WXJZQCMMSA-N. The full InChI is InChI=1S/C36H44N4O12.C35H44N4O12.C20H22N2O10.2CO2/c1-22-18-35(8-9-35)20-37(22)32(41)23-14-28(48-2)30(16-25(23)39(44)45)51-12-6-5-7-13-52-31-17-26(40(46)47)24(15-29(31)49-3)33(42)38-21-36(10-11-36)19-27(38)34(43)50-4;1-48-28-12-24(32(42)36-20-34(6-7-34)16-22(36)18-40)26(38(44)45)14-30(28)50-10-4-3-5-11-51-31-15-27(39(46)47)25(13-29(31)49-2)33(43)37-21-35(8-9-35)17-23(37)19-41;1-29-16-7-6-13(21(25)26)10-18(16)31-8-4-3-5-9-32-19-12-15(22(27)28)14(20(23)24)11-17(19)30-2;2*2-1-3/h14-17,22,27H,5-13,18-21H2,1-4H3;12-15,22-23,40-41H,3-11,16-21H2,1-2H3;6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,24);;/t22-,27+;22-,23-;;;/m10.../s1.
What are the key properties of bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 1975.93 g/mol, XLogP of 12.13, 44 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);[4-[5-[4-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone;5-methoxy-4-[5-(2-methoxy-5-nitrophenoxy)pentoxy]-2-nitrobenzoic acid;methyl (6S)-5-[5-methoxy-4-[5-[2-methoxy-4-[(6R)-6-methyl-5-azaspiro[2.4]heptane-5-carbonyl]-5-nitrophenoxy]pentoxy]-2-nitrobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 165007051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).