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

C55H67F2N9O10S3 — CID 139252080

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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide (PubChem CID 139252080) has the molecular formula C55H67F2N9O10S3 and a molecular weight of 1148.39 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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139252080
• Molecular Formula: C55H67F2N9O10S3
• Molecular Weight: 1148.39 g/mol
• Exact Mass: 1147.41
• IUPAC Name: 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
• SMILES: 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(F)cc2F)c1
• InChI: InChI=1S/C55H67F2N9O10S3/c1-35(2)31-65(79(75,76)43-16-12-15-42(29-43)78(73,74)49-25-24-40(56)28-44(49)57)33-47(67)36(3)66-32-41(63-64-66)30-59-54(71)45(27-37-20-22-39(23-21-37)53(70)38-13-6-4-7-14-38)60-51(69)19-8-5-11-26-58-50(68)18-10-9-17-48-52-46(34-77-48)61-55(72)62-52/h4,6-7,12-16,20-25,28-29,32,35-36,45-48,52,67H,5,8-11,17-19,26-27,30-31,33-34H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H2,61,62,72)/t36-,45-,46-,47?,48-,52-/m0/s1
• InChIKey: JOYRHDHNBCFTOE-ABGTWLEWSA-N
• XLogP: 5.64
• TPSA: 267.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.39
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide (CID 139252080) 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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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(F)cc2F)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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is JOYRHDHNBCFTOE-ABGTWLEWSA-N. The full InChI is InChI=1S/C55H67F2N9O10S3/c1-35(2)31-65(79(75,76)43-16-12-15-42(29-43)78(73,74)49-25-24-40(56)28-44(49)57)33-47(67)36(3)66-32-41(63-64-66)30-59-54(71)45(27-37-20-22-39(23-21-37)53(70)38-13-6-4-7-14-38)60-51(69)19-8-5-11-26-58-50(68)18-10-9-17-48-52-46(34-77-48)61-55(72)62-52/h4,6-7,12-16,20-25,28-29,32,35-36,45-48,52,67H,5,8-11,17-19,26-27,30-31,33-34H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H2,61,62,72)/t36-,45-,46-,47?,48-,52-/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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 1148.39 g/mol, XLogP of 5.64, 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-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 139252080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).