N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide

C61H79FN18O8S3 — CID 166705502

IUPACN-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)Nc3ccc4c(c3)n(CCn3cc(CCNC(=O)CCCC[C@@H]5SCC6NC(=O)NC65)nn3)c(=O)n4CCN3C=C(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)NN3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C61H79FN18O8S3/c1-37-55(38-9-8-10-44(29-38)91(87,88)75(2)3)45-30-39(15-17-48(45)80(37)32-40(62)19-22-63)58(83)66-41-16-18-49-50(31-41)79(28-26-77-34-43(72-74-77)21-24-65-54(82)14-7-5-12-52-57-47(36-90-52)68-60(85)70-57)61(86)78(49)27-25-76-33-42(71-73-76)20-23-64-53(81)13-6-4-11-51-56-46(35-89-51)67-59(84)69-56/h8-10,15-19,29-31,33-34,46-47,51-52,56-57,71,73H,4-7,11-14,20-28,32,35-36,63H2,1-3H3,(H,64,81)(H,65,82)(H,66,83)(H2,67,69,84)(H2,68,70,85)/b40-19-/t46-,47?,51-,52-,56-,57?/m0/s1
InChIKeyVLKWEYCUVIQNQA-ZPZAURIHSA-N
MW1307.62 g/mol
LogP4.12
Rot. Bonds30

About N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide

N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide (PubChem CID 166705502) has the molecular formula C61H79FN18O8S3 and a molecular weight of 1307.62 g/mol. Its IUPAC name is N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide
PubChem CID166705502
Molecular FormulaC61H79FN18O8S3
Molecular Weight1307.62 g/mol
Exact Mass1306.55
IUPAC NameN-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)Nc3ccc4c(c3)n(CCn3cc(CCNC(=O)CCCC[C@@H]5SCC6NC(=O)NC65)nn3)c(=O)n4CCN3C=C(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)NN3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C61H79FN18O8S3/c1-37-55(38-9-8-10-44(29-38)91(87,88)75(2)3)45-30-39(15-17-48(45)80(37)32-40(62)19-22-63)58(83)66-41-16-18-49-50(31-41)79(28-26-77-34-43(72-74-77)21-24-65-54(82)14-7-5-12-52-57-47(36-90-52)68-60(85)70-57)61(86)78(49)27-25-76-33-42(71-73-76)20-23-64-53(81)13-6-4-11-51-56-46(35-89-51)67-59(84)69-56/h8-10,15-19,29-31,33-34,46-47,51-52,56-57,71,73H,4-7,11-14,20-28,32,35-36,63H2,1-3H3,(H,64,81)(H,65,82)(H,66,83)(H2,67,69,84)(H2,68,70,85)/b40-19-/t46-,47?,51-,52-,56-,57?/m0/s1
InChIKeyVLKWEYCUVIQNQA-ZPZAURIHSA-N
XLogP4.12
TPSA322.83 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.62
LogP ≤ 54.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide?
The IUPAC name of N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide (CID 166705502) is N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide?
The canonical SMILES for N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)Nc3ccc4c(c3)n(CCn3cc(CCNC(=O)CCCC[C@@H]5SCC6NC(=O)NC65)nn3)c(=O)n4CCN3C=C(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)NN3)ccc2n1C/C(F)=C/CN.
What is the InChIKey of N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide?
The InChIKey is VLKWEYCUVIQNQA-ZPZAURIHSA-N. The full InChI is InChI=1S/C61H79FN18O8S3/c1-37-55(38-9-8-10-44(29-38)91(87,88)75(2)3)45-30-39(15-17-48(45)80(37)32-40(62)19-22-63)58(83)66-41-16-18-49-50(31-41)79(28-26-77-34-43(72-74-77)21-24-65-54(82)14-7-5-12-52-57-47(36-90-52)68-60(85)70-57)61(86)78(49)27-25-76-33-42(71-73-76)20-23-64-53(81)13-6-4-11-51-56-46(35-89-51)67-59(84)69-56/h8-10,15-19,29-31,33-34,46-47,51-52,56-57,71,73H,4-7,11-14,20-28,32,35-36,63H2,1-3H3,(H,64,81)(H,65,82)(H,66,83)(H2,67,69,84)(H2,68,70,85)/b40-19-/t46-,47?,51-,52-,56-,57?/m0/s1.
What are the key properties of N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide?
N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide has a molecular weight of 1307.62 g/mol, XLogP of 4.12, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-1,2-dihydrotriazol-3-yl]ethyl]-2-oxo-3-[2-[4-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]triazol-1-yl]ethyl]benzimidazol-5-yl]-1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxamide is sourced from PubChem (CID 166705502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).