3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid

C161H139Br2N11O25S2+4 — CID 160729068

IUPAC3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid
SMILESC/C(=C\C(C#N)=C1/Oc2cc(Br)ccc2N1CCC(=O)O)c1oc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.CC(=CC(C)=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccc(C)cc1)c1sc2cc(C(=O)O)ccc2[n+]1CCC(=O)O.CC1(C)C(/C=C/C=C2/N(C(CCC(=O)O)OC=O)c3c([N+](=O)[O-])cccc3C2(C)Cc2cccs2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(Cc2ccccc2)C(=CC=C(C#N)c2oc3cc(Br)ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C44H40N2O6S.C43H39N3O8S.C41H32BrN3O5.C33H24BrN3O6/c1-26-13-15-29(16-14-26)25-44(4)39-33-11-7-5-9-31(33)32-10-6-8-12-34(32)40(39)46(22-20-38(49)50)41(44)27(2)23-28(3)42-45(21-19-37(47)48)35-18-17-30(43(51)52)24-36(35)53-42;1-42(2)34(44(23-22-38(50)51)40-31-15-7-5-13-29(31)28-12-4-6-14-30(28)39(40)42)18-9-19-35-43(3,25-27-11-10-24-55-27)32-16-8-17-33(46(52)53)41(32)45(35)36(54-26-47)20-21-37(48)49;1-41(24-26-9-3-2-4-10-26)35(18-15-27(25-43)40-44(21-19-36(46)47)33-17-16-28(42)23-34(33)50-40)45(22-20-37(48)49)39-32-14-8-6-12-30(32)29-11-5-7-13-31(29)38(39)41;1-19(16-20(18-35)33-36(14-12-28(38)39)26-11-10-21(34)17-27(26)42-33)32-37(15-13-29(40)41)30-24-8-4-2-6-22(24)23-7-3-5-9-25(23)31(30)43-32/h5-18,23-24H,19-22,25H2,1-4H3,(H2-,47,48,49,50,51,52);4-19,24,26,36H,20-23,25H2,1-3H3,(H-,48,49,50,51);2-18,23H,19-22,24H2,1H3,(H-,46,47,48,49);2-11,16-17H,12-15H2,1H3,(H-,38,39,40,41)/p+4
InChIKeyRUBZDRPFWXLYDS-UHFFFAOYSA-R
MW2851.88 g/mol
LogP33.11
Rot. Bonds43

About 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid

3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid (PubChem CID 160729068) has the molecular formula C161H139Br2N11O25S2+4 and a molecular weight of 2851.88 g/mol. Its IUPAC name is 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid.

Molecular Properties

Compound Name3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid
PubChem CID160729068
Molecular FormulaC161H139Br2N11O25S2+4
Molecular Weight2851.88 g/mol
Exact Mass2847.77
IUPAC Name3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid
SMILESC/C(=C\C(C#N)=C1/Oc2cc(Br)ccc2N1CCC(=O)O)c1oc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.CC(=CC(C)=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccc(C)cc1)c1sc2cc(C(=O)O)ccc2[n+]1CCC(=O)O.CC1(C)C(/C=C/C=C2/N(C(CCC(=O)O)OC=O)c3c([N+](=O)[O-])cccc3C2(C)Cc2cccs2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(Cc2ccccc2)C(=CC=C(C#N)c2oc3cc(Br)ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C44H40N2O6S.C43H39N3O8S.C41H32BrN3O5.C33H24BrN3O6/c1-26-13-15-29(16-14-26)25-44(4)39-33-11-7-5-9-31(33)32-10-6-8-12-34(32)40(39)46(22-20-38(49)50)41(44)27(2)23-28(3)42-45(21-19-37(47)48)35-18-17-30(43(51)52)24-36(35)53-42;1-42(2)34(44(23-22-38(50)51)40-31-15-7-5-13-29(31)28-12-4-6-14-30(28)39(40)42)18-9-19-35-43(3,25-27-11-10-24-55-27)32-16-8-17-33(46(52)53)41(32)45(35)36(54-26-47)20-21-37(48)49;1-41(24-26-9-3-2-4-10-26)35(18-15-27(25-43)40-44(21-19-36(46)47)33-17-16-28(42)23-34(33)50-40)45(22-20-37(48)49)39-32-14-8-6-12-30(32)29-11-5-7-13-31(29)38(39)41;1-19(16-20(18-35)33-36(14-12-28(38)39)26-11-10-21(34)17-27(26)42-33)32-37(15-13-29(40)41)30-24-8-4-2-6-22(24)23-7-3-5-9-25(23)31(30)43-32/h5-18,23-24H,19-22,25H2,1-4H3,(H2-,47,48,49,50,51,52);4-19,24,26,36H,20-23,25H2,1-3H3,(H-,48,49,50,51);2-18,23H,19-22,24H2,1H3,(H-,46,47,48,49);2-11,16-17H,12-15H2,1H3,(H-,38,39,40,41)/p+4
InChIKeyRUBZDRPFWXLYDS-UHFFFAOYSA-R
XLogP33.11
TPSA515.84 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002851.88
LogP ≤ 533.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 157136041
CID 157136041
CID 158176757
CID 158176757
2-[3-(3-Benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
CID 158571599
3-[2-[3-[3-(2-Carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate
CID 158736097
3-[2-[3-[3-(2-Carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate
CID 158807662
CID 159182261
CID 159182261

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid?
The IUPAC name of 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid (CID 160729068) is 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid.
What is the SMILES notation for 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid?
The canonical SMILES for 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid is C/C(=C\C(C#N)=C1/Oc2cc(Br)ccc2N1CCC(=O)O)c1oc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.CC(=CC(C)=C1N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccc(C)cc1)c1sc2cc(C(=O)O)ccc2[n+]1CCC(=O)O.CC1(C)C(/C=C/C=C2/N(C(CCC(=O)O)OC=O)c3c([N+](=O)[O-])cccc3C2(C)Cc2cccs2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(Cc2ccccc2)C(=CC=C(C#N)c2oc3cc(Br)ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid?
The InChIKey is RUBZDRPFWXLYDS-UHFFFAOYSA-R. The full InChI is InChI=1S/C44H40N2O6S.C43H39N3O8S.C41H32BrN3O5.C33H24BrN3O6/c1-26-13-15-29(16-14-26)25-44(4)39-33-11-7-5-9-31(33)32-10-6-8-12-34(32)40(39)46(22-20-38(49)50)41(44)27(2)23-28(3)42-45(21-19-37(47)48)35-18-17-30(43(51)52)24-36(35)53-42;1-42(2)34(44(23-22-38(50)51)40-31-15-7-5-13-29(31)28-12-4-6-14-30(28)39(40)42)18-9-19-35-43(3,25-27-11-10-24-55-27)32-16-8-17-33(46(52)53)41(32)45(35)36(54-26-47)20-21-37(48)49;1-41(24-26-9-3-2-4-10-26)35(18-15-27(25-43)40-44(21-19-36(46)47)33-17-16-28(42)23-34(33)50-40)45(22-20-37(48)49)39-32-14-8-6-12-30(32)29-11-5-7-13-31(29)38(39)41;1-19(16-20(18-35)33-36(14-12-28(38)39)26-11-10-21(34)17-27(26)42-33)32-37(15-13-29(40)41)30-24-8-4-2-6-22(24)23-7-3-5-9-25(23)31(30)43-32/h5-18,23-24H,19-22,25H2,1-4H3,(H2-,47,48,49,50,51,52);4-19,24,26,36H,20-23,25H2,1-3H3,(H-,48,49,50,51);2-18,23H,19-22,24H2,1H3,(H-,46,47,48,49);2-11,16-17H,12-15H2,1H3,(H-,38,39,40,41)/p+4.
What are the key properties of 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid?
3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid has a molecular weight of 2851.88 g/mol, XLogP of 33.11, 43 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-2-[3-[6-bromo-3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-3-cyanoprop-2-enylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2E)-6-bromo-2-[(E)-3-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]oxazol-3-ium-2-yl]-1-cyanobut-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-(2-carboxyethyl)-2-[4-[1-(2-carboxyethyl)-3-methyl-3-[(4-methylphenyl)methyl]phenanthro[9,10-b]pyrrol-2-ylidene]pent-2-en-2-yl]-1,3-benzothiazol-3-ium-6-carboxylic acid;4-[(2E)-2-[(E)-3-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]prop-2-enylidene]-3-methyl-7-nitro-3-(thiophen-2-ylmethyl)indol-1-yl]-4-formyloxybutanoic acid is sourced from PubChem (CID 160729068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).