(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide

C127H155N12O29S3+ — CID 159159422

IUPAC(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCCCC(=O)c4cccc(NC(=O)N[C@@H]5CN(C6CCCCC6)c6ccccc6N(CC(=O)C(C)(C)C)C5=O)c4)C(=O)O)cc3)/C(=C/C=C3/N(CCCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C=O.O=C=O.O=S(=O)=O
InChIInChI=1S/C82H101N7O14S2.C43H53N5O8.2CO2.O3S/c1-10-12-21-47-87-68-43-41-62(105(100,101)102)51-64(68)82(8,9)73(87)45-37-56-25-22-24-55(36-44-72-81(6,7)63-50-61(104(97,98)99)40-42-67(63)86(72)46-13-11-2)76(56)103-60-38-34-54(35-39-60)48-65(78(94)95)84-75(92)33-20-19-32-71(90)57-26-23-27-58(49-57)83-79(96)85-66-52-88(59-28-15-14-16-29-59)69-30-17-18-31-70(69)89(77(66)93)53-74(91)80(3,4)5;1-43(2,3)38(51)27-48-36-17-8-7-16-35(36)47(31-14-5-4-6-15-31)26-34(40(48)53)46-42(56)44-30-13-11-12-29(25-30)37(50)18-9-10-19-39(52)45-33(41(54)55)24-28-20-22-32(49)23-21-28;2*2-1-3;1-4(2)3/h17-18,23,26-27,30-31,34-45,49-51,59,65-66H,10-16,19-22,24-25,28-29,32-33,46-48,52-53H2,1-9H3,(H5-,83,84,85,92,94,95,96,97,98,99,100,101,102);7-8,11-13,16-17,20-23,25,31,33-34,49H,4-6,9-10,14-15,18-19,24,26-27H2,1-3H3,(H,45,52)(H,54,55)(H2,44,46,56);;;/p+1/t65-,66+;33-,34+;;;/m00.../s1
InChIKeyKKHPLGPODNILLO-GCMLOBELSA-O
MW2409.89 g/mol
LogP19.14
Rot. Bonds44

About (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide

(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide (PubChem CID 159159422) has the molecular formula C127H155N12O29S3+ and a molecular weight of 2409.89 g/mol. Its IUPAC name is (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide.

Molecular Properties

Compound Name(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide
PubChem CID159159422
Molecular FormulaC127H155N12O29S3+
Molecular Weight2409.89 g/mol
Exact Mass2408.02
IUPAC Name(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCCCC(=O)c4cccc(NC(=O)N[C@@H]5CN(C6CCCCC6)c6ccccc6N(CC(=O)C(C)(C)C)C5=O)c4)C(=O)O)cc3)/C(=C/C=C3/N(CCCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C=O.O=C=O.O=S(=O)=O
InChIInChI=1S/C82H101N7O14S2.C43H53N5O8.2CO2.O3S/c1-10-12-21-47-87-68-43-41-62(105(100,101)102)51-64(68)82(8,9)73(87)45-37-56-25-22-24-55(36-44-72-81(6,7)63-50-61(104(97,98)99)40-42-67(63)86(72)46-13-11-2)76(56)103-60-38-34-54(35-39-60)48-65(78(94)95)84-75(92)33-20-19-32-71(90)57-26-23-27-58(49-57)83-79(96)85-66-52-88(59-28-15-14-16-29-59)69-30-17-18-31-70(69)89(77(66)93)53-74(91)80(3,4)5;1-43(2,3)38(51)27-48-36-17-8-7-16-35(36)47(31-14-5-4-6-15-31)26-34(40(48)53)46-42(56)44-30-13-11-12-29(25-30)37(50)18-9-10-19-39(52)45-33(41(54)55)24-28-20-22-32(49)23-21-28;2*2-1-3;1-4(2)3/h17-18,23,26-27,30-31,34-45,49-51,59,65-66H,10-16,19-22,24-25,28-29,32-33,46-48,52-53H2,1-9H3,(H5-,83,84,85,92,94,95,96,97,98,99,100,101,102);7-8,11-13,16-17,20-23,25,31,33-34,49H,4-6,9-10,14-15,18-19,24,26-27H2,1-3H3,(H,45,52)(H,54,55)(H2,44,46,56);;;/p+1/t65-,66+;33-,34+;;;/m00.../s1
InChIKeyKKHPLGPODNILLO-GCMLOBELSA-O
XLogP19.14
TPSA594.38 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.89
LogP ≤ 519.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfanyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664069
4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid
CID 157201612
4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)
CID 159768829
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
CID 58038672
(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664087
carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide
CID 176516928
2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
CID 159901623
4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 174139732
bis(carbon dioxide);4-[2-[(E)-2-[(3E)-2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentyl-7-sulfobenzo[f]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-7-sulfobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate;bis(sulfur trioxide)
CID 158454058
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid
CID 170661293
(2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid
CID 134412939

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide?
The IUPAC name of (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide (CID 159159422) is (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide.
What is the SMILES notation for (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide?
The canonical SMILES for (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)CCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCCCC(=O)c4cccc(NC(=O)N[C@@H]5CN(C6CCCCC6)c6ccccc6N(CC(=O)C(C)(C)C)C5=O)c4)C(=O)O)cc3)/C(=C/C=C3/N(CCCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C=O.O=C=O.O=S(=O)=O.
What is the InChIKey of (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide?
The InChIKey is KKHPLGPODNILLO-GCMLOBELSA-O. The full InChI is InChI=1S/C82H101N7O14S2.C43H53N5O8.2CO2.O3S/c1-10-12-21-47-87-68-43-41-62(105(100,101)102)51-64(68)82(8,9)73(87)45-37-56-25-22-24-55(36-44-72-81(6,7)63-50-61(104(97,98)99)40-42-67(63)86(72)46-13-11-2)76(56)103-60-38-34-54(35-39-60)48-65(78(94)95)84-75(92)33-20-19-32-71(90)57-26-23-27-58(49-57)83-79(96)85-66-52-88(59-28-15-14-16-29-59)69-30-17-18-31-70(69)89(77(66)93)53-74(91)80(3,4)5;1-43(2,3)38(51)27-48-36-17-8-7-16-35(36)47(31-14-5-4-6-15-31)26-34(40(48)53)46-42(56)44-30-13-11-12-29(25-30)37(50)18-9-10-19-39(52)45-33(41(54)55)24-28-20-22-32(49)23-21-28;2*2-1-3;1-4(2)3/h17-18,23,26-27,30-31,34-45,49-51,59,65-66H,10-16,19-22,24-25,28-29,32-33,46-48,52-53H2,1-9H3,(H5-,83,84,85,92,94,95,96,97,98,99,100,101,102);7-8,11-13,16-17,20-23,25,31,33-34,49H,4-6,9-10,14-15,18-19,24,26-27H2,1-3H3,(H,45,52)(H,54,55)(H2,44,46,56);;;/p+1/t65-,66+;33-,34+;;;/m00.../s1.
What are the key properties of (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide?
(2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide has a molecular weight of 2409.89 g/mol, XLogP of 19.14, 44 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]propanoic acid;bis(carbon dioxide);(2S)-2-[[6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;sulfur trioxide is sourced from PubChem (CID 159159422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).