(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate

C67H108N8O16S — CID 158250205

IUPAC(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate
SMILESCCC(=O)[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)c1ccc(NCC(C)=O)nc1)NC(=O)CCC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O.CCCCOCCOCCOCCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C45H68N6O11.C22H40N2O5S/c1-3-38(55)37(50-41(57)26-24-36(54)19-10-5-7-13-22-44(60)62-51-42(58)27-28-43(51)59)20-14-16-29-46-40(56)21-12-6-4-9-17-35(53)18-11-8-15-30-47-45(61)34-23-25-39(49-32-34)48-31-33(2)52;1-2-3-11-27-13-15-29-16-14-28-12-7-6-9-18(25)8-4-5-10-20-21-19(17-30-20)23-22(26)24-21/h23,25,32,37H,3-22,24,26-31H2,1-2H3,(H,46,56)(H,47,61)(H,48,49)(H,50,57);19-21H,2-17H2,1H3,(H2,23,24,26)/t37-;19-,20-,21-/m00/s1
InChIKeyGGPSQCZNOOEMJO-WZHYSSCPSA-N
MW1313.71 g/mol
LogP8.63
Rot. Bonds55

About (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate

(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate (PubChem CID 158250205) has the molecular formula C67H108N8O16S and a molecular weight of 1313.71 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate
PubChem CID158250205
Molecular FormulaC67H108N8O16S
Molecular Weight1313.71 g/mol
Exact Mass1312.76
IUPAC Name(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate
SMILESCCC(=O)[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)c1ccc(NCC(C)=O)nc1)NC(=O)CCC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O.CCCCOCCOCCOCCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C45H68N6O11.C22H40N2O5S/c1-3-38(55)37(50-41(57)26-24-36(54)19-10-5-7-13-22-44(60)62-51-42(58)27-28-43(51)59)20-14-16-29-46-40(56)21-12-6-4-9-17-35(53)18-11-8-15-30-47-45(61)34-23-25-39(49-32-34)48-31-33(2)52;1-2-3-11-27-13-15-29-16-14-28-12-7-6-9-18(25)8-4-5-10-20-21-19(17-30-20)23-22(26)24-21/h23,25,32,37H,3-22,24,26-31H2,1-2H3,(H,46,56)(H,47,61)(H,48,49)(H,50,57);19-21H,2-17H2,1H3,(H2,23,24,26)/t37-;19-,20-,21-/m00/s1
InChIKeyGGPSQCZNOOEMJO-WZHYSSCPSA-N
XLogP8.63
TPSA330.07 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds55
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.71
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate with MolForge

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Related Compounds

6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 162546000
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 118987154
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid
CID 87356060
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate
CID 87915676
methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
CID 58697300
N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide
CID 123630479
27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide
CID 54542564
methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
CID 158821854
ethyl 2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]carbamoyl]phenoxy]acetate
CID 161363197
6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 155384583

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate?
The IUPAC name of (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate (CID 158250205) is (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate.
What is the SMILES notation for (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate?
The canonical SMILES for (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate is CCC(=O)[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)c1ccc(NCC(C)=O)nc1)NC(=O)CCC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O.CCCCOCCOCCOCCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate?
The InChIKey is GGPSQCZNOOEMJO-WZHYSSCPSA-N. The full InChI is InChI=1S/C45H68N6O11.C22H40N2O5S/c1-3-38(55)37(50-41(57)26-24-36(54)19-10-5-7-13-22-44(60)62-51-42(58)27-28-43(51)59)20-14-16-29-46-40(56)21-12-6-4-9-17-35(53)18-11-8-15-30-47-45(61)34-23-25-39(49-32-34)48-31-33(2)52;1-2-3-11-27-13-15-29-16-14-28-12-7-6-9-18(25)8-4-5-10-20-21-19(17-30-20)23-22(26)24-21/h23,25,32,37H,3-22,24,26-31H2,1-2H3,(H,46,56)(H,47,61)(H,48,49)(H,50,57);19-21H,2-17H2,1H3,(H2,23,24,26)/t37-;19-,20-,21-/m00/s1.
What are the key properties of (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate?
(3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate has a molecular weight of 1313.71 g/mol, XLogP of 8.63, 55 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[9-[2-(2-butoxyethoxy)ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 8,11-dioxo-11-[[(4S)-3-oxo-8-[[8-oxo-13-[[6-(2-oxopropylamino)pyridine-3-carbonyl]amino]tridecanoyl]amino]octan-4-yl]amino]undecanoate is sourced from PubChem (CID 158250205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).