5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid

C60H76N10O8S — CID 118054823

IUPAC5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid
SMILESCc1cc(C)c(-c2ccnc(CN3CCN(Cc4cc(-c5oc(C)c(C(=O)O)c5C)ccn4)CCN(Cc4cc(-c5oc(C)c(C(=O)NCCCCCCNC(=O)CCCCC6SCC7NC(=O)NC76)c5C)ccn4)CC3)c2)o1
InChIInChI=1S/C60H76N10O8S/c1-37-29-38(2)76-55(37)43-15-20-61-46(30-43)33-68-23-25-69(27-28-70(26-24-68)35-48-32-45(17-22-63-48)57-40(4)53(59(73)74)42(6)78-57)34-47-31-44(16-21-62-47)56-39(3)52(41(5)77-56)58(72)65-19-12-8-7-11-18-64-51(71)14-10-9-13-50-54-49(36-79-50)66-60(75)67-54/h15-17,20-22,29-32,49-50,54H,7-14,18-19,23-28,33-36H2,1-6H3,(H,64,71)(H,65,72)(H,73,74)(H2,66,67,75)
InChIKeyGSVDZPCRDKUFID-UHFFFAOYSA-N
MW1097.40 g/mol
LogP9.15
Rot. Bonds23

About 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid

5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid (PubChem CID 118054823) has the molecular formula C60H76N10O8S and a molecular weight of 1097.40 g/mol. Its IUPAC name is 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid
PubChem CID118054823
Molecular FormulaC60H76N10O8S
Molecular Weight1097.40 g/mol
Exact Mass1096.56
IUPAC Name5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid
SMILESCc1cc(C)c(-c2ccnc(CN3CCN(Cc4cc(-c5oc(C)c(C(=O)O)c5C)ccn4)CCN(Cc4cc(-c5oc(C)c(C(=O)NCCCCCCNC(=O)CCCCC6SCC7NC(=O)NC76)c5C)ccn4)CC3)c2)o1
InChIInChI=1S/C60H76N10O8S/c1-37-29-38(2)76-55(37)43-15-20-61-46(30-43)33-68-23-25-69(27-28-70(26-24-68)35-48-32-45(17-22-63-48)57-40(4)53(59(73)74)42(6)78-57)34-47-31-44(16-21-62-47)56-39(3)52(41(5)77-56)58(72)65-19-12-8-7-11-18-64-51(71)14-10-9-13-50-54-49(36-79-50)66-60(75)67-54/h15-17,20-22,29-32,49-50,54H,7-14,18-19,23-28,33-36H2,1-6H3,(H,64,71)(H,65,72)(H,73,74)(H2,66,67,75)
InChIKeyGSVDZPCRDKUFID-UHFFFAOYSA-N
XLogP9.15
TPSA224.44 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.40
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide
CID 170896762
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
CID 102352429
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 167995219
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid?
The IUPAC name of 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid (CID 118054823) is 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid is Cc1cc(C)c(-c2ccnc(CN3CCN(Cc4cc(-c5oc(C)c(C(=O)O)c5C)ccn4)CCN(Cc4cc(-c5oc(C)c(C(=O)NCCCCCCNC(=O)CCCCC6SCC7NC(=O)NC76)c5C)ccn4)CC3)c2)o1.
What is the InChIKey of 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid?
The InChIKey is GSVDZPCRDKUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76N10O8S/c1-37-29-38(2)76-55(37)43-15-20-61-46(30-43)33-68-23-25-69(27-28-70(26-24-68)35-48-32-45(17-22-63-48)57-40(4)53(59(73)74)42(6)78-57)34-47-31-44(16-21-62-47)56-39(3)52(41(5)77-56)58(72)65-19-12-8-7-11-18-64-51(71)14-10-9-13-50-54-49(36-79-50)66-60(75)67-54/h15-17,20-22,29-32,49-50,54H,7-14,18-19,23-28,33-36H2,1-6H3,(H,64,71)(H,65,72)(H,73,74)(H2,66,67,75).
What are the key properties of 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid?
5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid has a molecular weight of 1097.40 g/mol, XLogP of 9.15, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 118054823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).