[(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate

C49H71N7O10S — CID 643616

About [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate

[(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate (PubChem CID 643616) has the molecular formula C49H71N7O10S and a molecular weight of 950.21 g/mol. Its IUPAC name is [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate
• PubChem CID: 643616
• Molecular Formula: C49H71N7O10S
• Molecular Weight: 950.21 g/mol
• Exact Mass: 949.50
• IUPAC Name: [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C)cccc1C
• InChI: InChI=1S/C49H71N7O10S/c1-30(2)26-37(40(59)28-66-48(64)44-31(3)14-13-15-32(44)4)53-43(61)19-7-6-11-25-51-46(62)38(27-34-20-22-35(58)23-21-34)54-47(63)36(52-33(5)57)16-10-12-24-50-42(60)18-9-8-17-41-45-39(29-67-41)55-49(65)56-45/h13-15,20-23,30,36-39,41,45,58H,6-12,16-19,24-29H2,1-5H3,(H,50,60)(H,51,62)(H,52,57)(H,53,61)(H,54,63)(H2,55,56,65)/t36-,37-,38-,39-,41?,45-/m0/s1
• InChIKey: IEZYCRHIGKCDOV-RFQJQTMMSA-N
• XLogP: 4.19
• TPSA: 250.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.21
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate?

The IUPAC name of [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate (CID 643616) is [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate.

What is the SMILES notation for [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate?

The canonical SMILES for [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate is CC(=O)N[C@@H](CCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C)cccc1C.

What is the InChIKey of [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate?

The InChIKey is IEZYCRHIGKCDOV-RFQJQTMMSA-N. The full InChI is InChI=1S/C49H71N7O10S/c1-30(2)26-37(40(59)28-66-48(64)44-31(3)14-13-15-32(44)4)53-43(61)19-7-6-11-25-51-46(62)38(27-34-20-22-35(58)23-21-34)54-47(63)36(52-33(5)57)16-10-12-24-50-42(60)18-9-8-17-41-45-39(29-67-41)55-49(65)56-45/h13-15,20-23,30,36-39,41,45,58H,6-12,16-19,24-29H2,1-5H3,(H,50,60)(H,51,62)(H,52,57)(H,53,61)(H,54,63)(H2,55,56,65)/t36-,37-,38-,39-,41?,45-/m0/s1.

What are the key properties of [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate?

[(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate has a molecular weight of 950.21 g/mol, XLogP of 4.19, 29 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[6-[[(2S)-2-[[(2S)-6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).