(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

C128H180N19O37S3+ — CID 163873062

IUPAC(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C65H91N9O17S.C63H88N10O20S2/c1-41-27-29-52-45(36-41)65(5,6)54(74(52)35-19-9-13-26-55(80)66-32-17-16-22-46(61(87)88)71-63(91)72-47(62(89)90)28-30-57(82)83)25-12-7-11-24-53-64(3,4)44-21-14-15-23-51(44)73(53)34-18-8-10-20-43(79)31-33-67-58(84)48(37-75)69-60(86)50(39-77)70-59(85)49(38-76)68-56(81)40-92-42(2)78;1-39(77)94-38-54(80)67-46(36-75)57(84)69-47(37-76)58(85)68-45(35-74)56(83)66-31-28-53(79)65-30-15-17-33-73-49-26-24-40(95(91,92)93)34-42(49)63(4,5)51(73)22-9-6-8-21-50-62(2,3)41-18-11-12-20-48(41)72(50)32-16-7-10-23-52(78)64-29-14-13-19-43(59(86)87)70-61(90)71-44(60(88)89)25-27-55(81)82/h7,11-12,14-15,21,23-25,27,29,36,46-50,75-77H,8-10,13,16-20,22,26,28,30-35,37-40H2,1-6H3,(H9-,66,67,68,69,70,71,72,80,81,82,83,84,85,86,87,88,89,90,91);6,8-9,11-12,18,20-22,24,26,34,43-47,74-76H,7,10,13-17,19,23,25,27-33,35-38H2,1-5H3,(H11-,64,65,66,67,68,69,70,71,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93)/p+1/t46-,47-,48+,49+,50+;43-,44-,45+,46+,47+/m00/s1
InChIKeyPMMQQLXUMKSTSC-LVIXNQABSA-O
MW2673.14 g/mol
LogP4.22
Rot. Bonds82

About (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 163873062) has the molecular formula C128H180N19O37S3+ and a molecular weight of 2673.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID163873062
Molecular FormulaC128H180N19O37S3+
Molecular Weight2673.14 g/mol
Exact Mass2671.19
IUPAC Name(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C65H91N9O17S.C63H88N10O20S2/c1-41-27-29-52-45(36-41)65(5,6)54(74(52)35-19-9-13-26-55(80)66-32-17-16-22-46(61(87)88)71-63(91)72-47(62(89)90)28-30-57(82)83)25-12-7-11-24-53-64(3,4)44-21-14-15-23-51(44)73(53)34-18-8-10-20-43(79)31-33-67-58(84)48(37-75)69-60(86)50(39-77)70-59(85)49(38-76)68-56(81)40-92-42(2)78;1-39(77)94-38-54(80)67-46(36-75)57(84)69-47(37-76)58(85)68-45(35-74)56(83)66-31-28-53(79)65-30-15-17-33-73-49-26-24-40(95(91,92)93)34-42(49)63(4,5)51(73)22-9-6-8-21-50-62(2,3)41-18-11-12-20-48(41)72(50)32-16-7-10-23-52(78)64-29-14-13-19-43(59(86)87)70-61(90)71-44(60(88)89)25-27-55(81)82/h7,11-12,14-15,21,23-25,27,29,36,46-50,75-77H,8-10,13,16-20,22,26,28,30-35,37-40H2,1-6H3,(H9-,66,67,68,69,70,71,72,80,81,82,83,84,85,86,87,88,89,90,91);6,8-9,11-12,18,20-22,24,26,34,43-47,74-76H,7,10,13-17,19,23,25,27-33,35-38H2,1-5H3,(H11-,64,65,66,67,68,69,70,71,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93)/p+1/t46-,47-,48+,49+,50+;43-,44-,45+,46+,47+/m00/s1
InChIKeyPMMQQLXUMKSTSC-LVIXNQABSA-O
XLogP4.22
TPSA868.45 Ų
H-Bond Donors27
H-Bond Acceptors35
Rotatable Bonds82
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002673.14
LogP ≤ 54.22
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-5-[6-[(2E)-2-[(2E,4E)-5-[3-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 162474848
(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
6-[2-[7-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159836485
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 176787345
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate
CID 58069279
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711
2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172741776
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 157393084
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159589800
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (CID 163873062) is (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is CC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.CC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is PMMQQLXUMKSTSC-LVIXNQABSA-O. The full InChI is InChI=1S/C65H91N9O17S.C63H88N10O20S2/c1-41-27-29-52-45(36-41)65(5,6)54(74(52)35-19-9-13-26-55(80)66-32-17-16-22-46(61(87)88)71-63(91)72-47(62(89)90)28-30-57(82)83)25-12-7-11-24-53-64(3,4)44-21-14-15-23-51(44)73(53)34-18-8-10-20-43(79)31-33-67-58(84)48(37-75)69-60(86)50(39-77)70-59(85)49(38-76)68-56(81)40-92-42(2)78;1-39(77)94-38-54(80)67-46(36-75)57(84)69-47(37-76)58(85)68-45(35-74)56(83)66-31-28-53(79)65-30-15-17-33-73-49-26-24-40(95(91,92)93)34-42(49)63(4,5)51(73)22-9-6-8-21-50-62(2,3)41-18-11-12-20-48(41)72(50)32-16-7-10-23-52(78)64-29-14-13-19-43(59(86)87)70-61(90)71-44(60(88)89)25-27-55(81)82/h7,11-12,14-15,21,23-25,27,29,36,46-50,75-77H,8-10,13,16-20,22,26,28,30-35,37-40H2,1-6H3,(H9-,66,67,68,69,70,71,72,80,81,82,83,84,85,86,87,88,89,90,91);6,8-9,11-12,18,20-22,24,26,34,43-47,74-76H,7,10,13-17,19,23,25,27-33,35-38H2,1-5H3,(H11-,64,65,66,67,68,69,70,71,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93)/p+1/t46-,47-,48+,49+,50+;43-,44-,45+,46+,47+/m00/s1.
What are the key properties of (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 2673.14 g/mol, XLogP of 4.22, 82 rotatable bonds, 27 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 163873062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).