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

C50H65N4O10S3+ — CID 169045780

IUPACN-[(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
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)C=S(C)(C)=O)C(C)C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
InChIInChI=1S/C50H64N4O10S3/c1-10-53-41-27-25-36(65-63-61-58)31-38(41)49(4,5)44(53)22-16-12-17-23-45-50(6,7)39-32-37(66-64-62-59)26-28-42(39)54(45)29-19-13-18-24-46(56)51-40(30-35-20-14-11-15-21-35)48(57)52-47(34(2)3)43(55)33-67(8,9)60/h11-12,14-17,20-23,25-28,31-34,40,47H,10,13,18-19,24,29-30H2,1-9H3,(H3-,51,52,56,57,58,59)/p+1/t40-,47-/m0/s1
InChIKeyUXJIFWACGWPOJL-RDXBGATESA-O
MW978.29 g/mol
LogP9.08
Rot. Bonds24

About 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

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 (PubChem CID 169045780) has the molecular formula C50H65N4O10S3+ and a molecular weight of 978.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169045780
Molecular FormulaC50H65N4O10S3+
Molecular Weight978.29 g/mol
Exact Mass977.39
IUPAC NameN-[(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
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)C=S(C)(C)=O)C(C)C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
InChIInChI=1S/C50H64N4O10S3/c1-10-53-41-27-25-36(65-63-61-58)31-38(41)49(4,5)44(53)22-16-12-17-23-45-50(6,7)39-32-37(66-64-62-59)26-28-42(39)54(45)29-19-13-18-24-46(56)51-40(30-35-20-14-11-15-21-35)48(57)52-47(34(2)3)43(55)33-67(8,9)60/h11-12,14-17,20-23,25-28,31-34,40,47H,10,13,18-19,24,29-30H2,1-9H3,(H3-,51,52,56,57,58,59)/p+1/t40-,47-/m0/s1
InChIKeyUXJIFWACGWPOJL-RDXBGATESA-O
XLogP9.08
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.29
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

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Related Compounds

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
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-oxidoperoxysulfanylindol-1-ium-1-yl]hexanamide
CID 169045786
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
2-[5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]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 163568967
(2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]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 169045811
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
[(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
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
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
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
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
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)C=S(C)(C)=O)C(C)C)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.
What is the InChIKey of 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?
The InChIKey is UXJIFWACGWPOJL-RDXBGATESA-O. The full InChI is InChI=1S/C50H64N4O10S3/c1-10-53-41-27-25-36(65-63-61-58)31-38(41)49(4,5)44(53)22-16-12-17-23-45-50(6,7)39-32-37(66-64-62-59)26-28-42(39)54(45)29-19-13-18-24-46(56)51-40(30-35-20-14-11-15-21-35)48(57)52-47(34(2)3)43(55)33-67(8,9)60/h11-12,14-17,20-23,25-28,31-34,40,47H,10,13,18-19,24,29-30H2,1-9H3,(H3-,51,52,56,57,58,59)/p+1/t40-,47-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 978.29 g/mol, XLogP of 9.08, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169045780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).