4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid

C74H95N7O8S — CID 170389088

IUPAC4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
SMILESCC(C)(C/C=C/C=C/C=C/C=C1\N(CCCCCC(=O)NCCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2ccc3ccccc3c2C1(C)C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C74H95N7O8S/c1-73(2,68-60-38-22-20-36-58(60)43-45-62(68)76-49-29-31-53-90(86,87)88)47-25-8-6-5-7-18-41-66-74(3,4)69-61-39-23-21-37-59(61)44-46-65(69)81(66)52-30-13-19-42-67(82)77-50-27-9-10-28-51-78-70(83)63(40-24-26-48-75)79-71(84)64(54-56-32-14-11-15-33-56)80-72(85)89-55-57-34-16-12-17-35-57/h5-8,11-12,14-18,20-23,25,32-39,41,43-46,63-64,76H,9-10,13,19,24,26-31,40,42,47-55,75H2,1-4H3,(H,77,82)(H,78,83)(H,79,84)(H,80,85)(H,86,87,88)/b6-5+,18-7+,25-8+,66-41-/t63-,64-/m0/s1
InChIKeyHIECEWNJBCYHGN-BXECMULASA-N
MW1242.68 g/mol
LogP13.60
Rot. Bonds37

About 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid

4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid (PubChem CID 170389088) has the molecular formula C74H95N7O8S and a molecular weight of 1242.68 g/mol. Its IUPAC name is 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
PubChem CID170389088
Molecular FormulaC74H95N7O8S
Molecular Weight1242.68 g/mol
Exact Mass1241.70
IUPAC Name4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
SMILESCC(C)(C/C=C/C=C/C=C/C=C1\N(CCCCCC(=O)NCCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2ccc3ccccc3c2C1(C)C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C74H95N7O8S/c1-73(2,68-60-38-22-20-36-58(60)43-45-62(68)76-49-29-31-53-90(86,87)88)47-25-8-6-5-7-18-41-66-74(3,4)69-61-39-23-21-37-59(61)44-46-65(69)81(66)52-30-13-19-42-67(82)77-50-27-9-10-28-51-78-70(83)63(40-24-26-48-75)79-71(84)64(54-56-32-14-11-15-33-56)80-72(85)89-55-57-34-16-12-17-35-57/h5-8,11-12,14-18,20-23,25,32-39,41,43-46,63-64,76H,9-10,13,19,24,26-31,40,42,47-55,75H2,1-4H3,(H,77,82)(H,78,83)(H,79,84)(H,80,85)(H,86,87,88)/b6-5+,18-7+,25-8+,66-41-/t63-,64-/m0/s1
InChIKeyHIECEWNJBCYHGN-BXECMULASA-N
XLogP13.60
TPSA221.29 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.68
LogP ≤ 513.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[(4E,6E,8E)-2-methyl-8-(1,1,3-trimethylbenzo[e]indol-2-ylidene)octa-4,6-dien-2-yl]naphthalen-2-yl]amino]hexanoate
CID 144847971
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
N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride
CID 165412490
2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
CID 172653143
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
CID 44520219
(2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid
CID 157369141
(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
CID 159310354
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
CID 174186307
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The IUPAC name of 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid (CID 170389088) is 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid is CC(C)(C/C=C/C=C/C=C/C=C1\N(CCCCCC(=O)NCCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2ccc3ccccc3c2C1(C)C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The InChIKey is HIECEWNJBCYHGN-BXECMULASA-N. The full InChI is InChI=1S/C74H95N7O8S/c1-73(2,68-60-38-22-20-36-58(60)43-45-62(68)76-49-29-31-53-90(86,87)88)47-25-8-6-5-7-18-41-66-74(3,4)69-61-39-23-21-37-59(61)44-46-65(69)81(66)52-30-13-19-42-67(82)77-50-27-9-10-28-51-78-70(83)63(40-24-26-48-75)79-71(84)64(54-56-32-14-11-15-33-56)80-72(85)89-55-57-34-16-12-17-35-57/h5-8,11-12,14-18,20-23,25,32-39,41,43-46,63-64,76H,9-10,13,19,24,26-31,40,42,47-55,75H2,1-4H3,(H,77,82)(H,78,83)(H,79,84)(H,80,85)(H,86,87,88)/b6-5+,18-7+,25-8+,66-41-/t63-,64-/m0/s1.
What are the key properties of 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid has a molecular weight of 1242.68 g/mol, XLogP of 13.60, 37 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4E,6E,8E,10Z)-10-[3-[6-[6-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 170389088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).