6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide

C62H80N4O4S8 — CID 101492478

IUPAC6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide
SMILESC[C@@H](NC(=O)CCCCCSC1=C(SCCCCCC(=O)N[C@H](C)c2ccccc2)SC(=C2SC(SCCCCCC(=O)N[C@H](C)c3ccccc3)=C(SCCCCCC(=O)N[C@H](C)c3ccccc3)S2)S1)c1ccccc1
InChIInChI=1S/C62H80N4O4S8/c1-45(49-29-13-5-14-30-49)63-53(67)37-21-9-25-41-71-57-58(72-42-26-10-22-38-54(68)64-46(2)50-31-15-6-16-32-50)76-61(75-57)62-77-59(73-43-27-11-23-39-55(69)65-47(3)51-33-17-7-18-34-51)60(78-62)74-44-28-12-24-40-56(70)66-48(4)52-35-19-8-20-36-52/h5-8,13-20,29-36,45-48H,9-12,21-28,37-44H2,1-4H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-,47-,48-/m1/s1
InChIKeyVMGSDHJXZUXGSO-MABAWHDTSA-N
MW1201.88 g/mol
LogP18.01
Rot. Bonds36

About 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide

6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide (PubChem CID 101492478) has the molecular formula C62H80N4O4S8 and a molecular weight of 1201.88 g/mol. Its IUPAC name is 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide.

Molecular Properties

Compound Name6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide
PubChem CID101492478
Molecular FormulaC62H80N4O4S8
Molecular Weight1201.88 g/mol
Exact Mass1200.39
IUPAC Name6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide
SMILESC[C@@H](NC(=O)CCCCCSC1=C(SCCCCCC(=O)N[C@H](C)c2ccccc2)SC(=C2SC(SCCCCCC(=O)N[C@H](C)c3ccccc3)=C(SCCCCCC(=O)N[C@H](C)c3ccccc3)S2)S1)c1ccccc1
InChIInChI=1S/C62H80N4O4S8/c1-45(49-29-13-5-14-30-49)63-53(67)37-21-9-25-41-71-57-58(72-42-26-10-22-38-54(68)64-46(2)50-31-15-6-16-32-50)76-61(75-57)62-77-59(73-43-27-11-23-39-55(69)65-47(3)51-33-17-7-18-34-51)60(78-62)74-44-28-12-24-40-56(70)66-48(4)52-35-19-8-20-36-52/h5-8,13-20,29-36,45-48H,9-12,21-28,37-44H2,1-4H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-,47-,48-/m1/s1
InChIKeyVMGSDHJXZUXGSO-MABAWHDTSA-N
XLogP18.01
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.88
LogP ≤ 518.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide with MolForge

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Related Compounds

N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
CID 54240548
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739353
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide
CID 42742250
3-[4-[1-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 102572989
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
(5R)-5-hydroxy-N-[(1S)-1-phenylethyl]decanamide
CID 11543858
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide?
The IUPAC name of 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide (CID 101492478) is 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide.
What is the SMILES notation for 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide?
The canonical SMILES for 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide is C[C@@H](NC(=O)CCCCCSC1=C(SCCCCCC(=O)N[C@H](C)c2ccccc2)SC(=C2SC(SCCCCCC(=O)N[C@H](C)c3ccccc3)=C(SCCCCCC(=O)N[C@H](C)c3ccccc3)S2)S1)c1ccccc1.
What is the InChIKey of 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide?
The InChIKey is VMGSDHJXZUXGSO-MABAWHDTSA-N. The full InChI is InChI=1S/C62H80N4O4S8/c1-45(49-29-13-5-14-30-49)63-53(67)37-21-9-25-41-71-57-58(72-42-26-10-22-38-54(68)64-46(2)50-31-15-6-16-32-50)76-61(75-57)62-77-59(73-43-27-11-23-39-55(69)65-47(3)51-33-17-7-18-34-51)60(78-62)74-44-28-12-24-40-56(70)66-48(4)52-35-19-8-20-36-52/h5-8,13-20,29-36,45-48H,9-12,21-28,37-44H2,1-4H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-,47-,48-/m1/s1.
What are the key properties of 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide?
6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide has a molecular weight of 1201.88 g/mol, XLogP of 18.01, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4,5-bis[[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[6-oxo-6-[[(1R)-1-phenylethyl]amino]hexyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]-N-[(1R)-1-phenylethyl]hexanamide is sourced from PubChem (CID 101492478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).