[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate

C57H69N4O12S2+ — CID 174112071

IUPAC[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)OCc3ccccc3)C(=O)COC(=O)c3c(C)cccc3C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
InChIInChI=1S/C57H68N4O12S2/c1-8-60-47-31-29-42(74-72-70-66)35-44(47)56(4,5)50(60)26-14-10-15-27-51-57(6,7)45-36-43(75-73-71-67)30-32-48(45)61(51)34-19-11-16-28-52(63)58-33-18-17-25-46(59-55(65)69-37-41-23-12-9-13-24-41)49(62)38-68-54(64)53-39(2)21-20-22-40(53)3/h9-10,12-15,20-24,26-27,29-32,35-36,46H,8,11,16-19,25,28,33-34,37-38H2,1-7H3,(H3-,58,59,63,65,66,67)/p+1/t46-/m0/s1
InChIKeyYKMQXFAQAFWOJK-DXQCBLCSSA-O
MW1066.33 g/mol
LogP11.92
Rot. Bonds28

About [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate

[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate (PubChem CID 174112071) has the molecular formula C57H69N4O12S2+ and a molecular weight of 1066.33 g/mol. Its IUPAC name is [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate
PubChem CID174112071
Molecular FormulaC57H69N4O12S2+
Molecular Weight1066.33 g/mol
Exact Mass1065.43
IUPAC Name[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)OCc3ccccc3)C(=O)COC(=O)c3c(C)cccc3C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
InChIInChI=1S/C57H68N4O12S2/c1-8-60-47-31-29-42(74-72-70-66)35-44(47)56(4,5)50(60)26-14-10-15-27-51-57(6,7)45-36-43(75-73-71-67)30-32-48(45)61(51)34-19-11-16-28-52(63)58-33-18-17-25-46(59-55(65)69-37-41-23-12-9-13-24-41)49(62)38-68-54(64)53-39(2)21-20-22-40(53)3/h9-10,12-15,20-24,26-27,29-32,35-36,46H,8,11,16-19,25,28,33-34,37-38H2,1-7H3,(H3-,58,59,63,65,66,67)/p+1/t46-/m0/s1
InChIKeyYKMQXFAQAFWOJK-DXQCBLCSSA-O
XLogP11.92
TPSA194.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.33
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate with MolForge

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Related Compounds

2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173475113
N-[(2S)-1-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide
CID 169045780
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide
CID 169045787
3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium
CID 58652397
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977
2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid
CID 58661378
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 59060436
6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate?
The IUPAC name of [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate (CID 174112071) is [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate?
The canonical SMILES for [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)OCc3ccccc3)C(=O)COC(=O)c3c(C)cccc3C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.
What is the InChIKey of [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate?
The InChIKey is YKMQXFAQAFWOJK-DXQCBLCSSA-O. The full InChI is InChI=1S/C57H68N4O12S2/c1-8-60-47-31-29-42(74-72-70-66)35-44(47)56(4,5)50(60)26-14-10-15-27-51-57(6,7)45-36-43(75-73-71-67)30-32-48(45)61(51)34-19-11-16-28-52(63)58-33-18-17-25-46(59-55(65)69-37-41-23-12-9-13-24-41)49(62)38-68-54(64)53-39(2)21-20-22-40(53)3/h9-10,12-15,20-24,26-27,29-32,35-36,46H,8,11,16-19,25,28,33-34,37-38H2,1-7H3,(H3-,58,59,63,65,66,67)/p+1/t46-/m0/s1.
What are the key properties of [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate?
[(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate has a molecular weight of 1066.33 g/mol, XLogP of 11.92, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-oxo-3-(phenylmethoxycarbonylamino)heptyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 174112071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).