(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

C67H91N10O17S+ — CID 162474848

IUPAC(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
SMILESCC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCCC[N+]1=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)c2c1ccc1ccccc21
InChIInChI=1S/C67H90N10O17S/c1-42(81)95-41-57(84)71-49(39-79)61(88)73-50(40-80)62(89)72-48(38-78)60(87)70-35-32-56(83)69-34-17-19-37-77-52-30-28-43-20-11-12-21-44(43)59(52)67(4,5)54(77)26-9-6-8-25-53-66(2,3)45-22-13-14-24-51(45)76(53)36-18-7-10-27-55(82)68-33-16-15-23-46(63(90)91)74-65(94)75-47(64(92)93)29-31-58(85)86/h6,8-9,11-14,20-22,24-26,28,30,46-50,78-80H,7,10,15-19,23,27,29,31-41H2,1-5H3,(H10-,68,69,70,71,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t46-,47-,48+,49+,50+/m0/s1
InChIKeyJNHYNAZDUMGJTA-SEZDVNFESA-O
MW1340.58 g/mol
LogP3.04
Rot. Bonds40

About (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

(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 (PubChem CID 162474848) has the molecular formula C67H91N10O17S+ and a molecular weight of 1340.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162474848
Molecular FormulaC67H91N10O17S+
Molecular Weight1340.58 g/mol
Exact Mass1339.63
IUPAC Name(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
SMILESCC(=O)SCC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCCC[N+]1=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)c2c1ccc1ccccc21
InChIInChI=1S/C67H90N10O17S/c1-42(81)95-41-57(84)71-49(39-79)61(88)73-50(40-80)62(89)72-48(38-78)60(87)70-35-32-56(83)69-34-17-19-37-77-52-30-28-43-20-11-12-21-44(43)59(52)67(4,5)54(77)26-9-6-8-25-53-66(2,3)45-22-13-14-24-51(45)76(53)36-18-7-10-27-55(82)68-33-16-15-23-46(63(90)91)74-65(94)75-47(64(92)93)29-31-58(85)86/h6,8-9,11-14,20-22,24-26,28,30,46-50,78-80H,7,10,15-19,23,27,29,31-41H2,1-5H3,(H10-,68,69,70,71,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t46-,47-,48+,49+,50+/m0/s1
InChIKeyJNHYNAZDUMGJTA-SEZDVNFESA-O
XLogP3.04
TPSA411.64 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.58
LogP ≤ 53.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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': 'thioester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
(2E)-2-[(2E,4E)-5-[3-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 71505239
2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid
CID 72626689
2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
CID 129103614
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
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
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
6-[2-[(1E,3E,5E)-5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 168787185

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)NCCCC[N+]1=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)c2c1ccc1ccccc21.
What is the InChIKey of (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?
The InChIKey is JNHYNAZDUMGJTA-SEZDVNFESA-O. The full InChI is InChI=1S/C67H90N10O17S/c1-42(81)95-41-57(84)71-49(39-79)61(88)73-50(40-80)62(89)72-48(38-78)60(87)70-35-32-56(83)69-34-17-19-37-77-52-30-28-43-20-11-12-21-44(43)59(52)67(4,5)54(77)26-9-6-8-25-53-66(2,3)45-22-13-14-24-51(45)76(53)36-18-7-10-27-55(82)68-33-16-15-23-46(63(90)91)74-65(94)75-47(64(92)93)29-31-58(85)86/h6,8-9,11-14,20-22,24-26,28,30,46-50,78-80H,7,10,15-19,23,27,29,31-41H2,1-5H3,(H10-,68,69,70,71,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t46-,47-,48+,49+,50+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1340.58 g/mol, XLogP of 3.04, 40 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162474848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).