6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide

C59H77N9O10S3 — CID 139252083

IUPAC6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide
SMILESCC(C)CN(CC(O)[C@H](C)n1cc(CNC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C59H77N9O10S3/c1-39(2)35-67(81(77,78)48-19-15-18-47(33-48)80(75,76)46-29-27-44(28-30-46)59(4,5)6)37-51(69)40(3)68-36-45(65-66-68)34-61-57(73)49(32-41-23-25-43(26-24-41)56(72)42-16-9-7-10-17-42)62-54(71)22-11-8-14-31-60-53(70)21-13-12-20-52-55-50(38-79-52)63-58(74)64-55/h7,9-10,15-19,23-30,33,36,39-40,49-52,55,69H,8,11-14,20-22,31-32,34-35,37-38H2,1-6H3,(H,60,70)(H,61,73)(H,62,71)(H2,63,64,74)/t40-,49-,50-,51?,52-,55-/m0/s1
InChIKeyOUQIOBBGIGWPEZ-ZZCWVWSVSA-N
MW1168.52 g/mol
LogP6.65
Rot. Bonds29

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide (PubChem CID 139252083) has the molecular formula C59H77N9O10S3 and a molecular weight of 1168.52 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide
PubChem CID139252083
Molecular FormulaC59H77N9O10S3
Molecular Weight1168.52 g/mol
Exact Mass1167.50
IUPAC Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide
SMILESCC(C)CN(CC(O)[C@H](C)n1cc(CNC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C59H77N9O10S3/c1-39(2)35-67(81(77,78)48-19-15-18-47(33-48)80(75,76)46-29-27-44(28-30-46)59(4,5)6)37-51(69)40(3)68-36-45(65-66-68)34-61-57(73)49(32-41-23-25-43(26-24-41)56(72)42-16-9-7-10-17-42)62-54(71)22-11-8-14-31-60-53(70)21-13-12-20-52-55-50(38-79-52)63-58(74)64-55/h7,9-10,15-19,23-30,33,36,39-40,49-52,55,69H,8,11-14,20-22,31-32,34-35,37-38H2,1-6H3,(H,60,70)(H,61,73)(H,62,71)(H2,63,64,74)/t40-,49-,50-,51?,52-,55-/m0/s1
InChIKeyOUQIOBBGIGWPEZ-ZZCWVWSVSA-N
XLogP6.65
TPSA267.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.52
LogP ≤ 56.65
H-Bond Donors ≤ 56
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 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide with MolForge

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Related Compounds

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide
CID 139252080
4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide
CID 101248819
(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955196
tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[4-methyl-1-oxo-1-[[1-oxo-1-[5-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10285149
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037503
[9-[2-[4-[4-[[6-[[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[2-methylpropyl-[4-(4-nitrophenyl)sulfonylphenyl]sulfonylamino]butan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 139251942
(2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955188
tert-butyl N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 135587675
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 11698630
(Z)-2-hydroxy-3-[[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]but-1-ene-1-diazonium
CID 11340731
N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide
CID 168786324
(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 25108691

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide (CID 139252083) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide is CC(C)CN(CC(O)[C@H](C)n1cc(CNC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide?
The InChIKey is OUQIOBBGIGWPEZ-ZZCWVWSVSA-N. The full InChI is InChI=1S/C59H77N9O10S3/c1-39(2)35-67(81(77,78)48-19-15-18-47(33-48)80(75,76)46-29-27-44(28-30-46)59(4,5)6)37-51(69)40(3)68-36-45(65-66-68)34-61-57(73)49(32-41-23-25-43(26-24-41)56(72)42-16-9-7-10-17-42)62-54(71)22-11-8-14-31-60-53(70)21-13-12-20-52-55-50(38-79-52)63-58(74)64-55/h7,9-10,15-19,23-30,33,36,39-40,49-52,55,69H,8,11-14,20-22,31-32,34-35,37-38H2,1-6H3,(H,60,70)(H,61,73)(H,62,71)(H2,63,64,74)/t40-,49-,50-,51?,52-,55-/m0/s1.
What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide?
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 1168.52 g/mol, XLogP of 6.65, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(4-tert-butylphenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 139252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).