6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide

C42H56N4O8S — CID 59712112

About 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide

6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide (PubChem CID 59712112) has the molecular formula C42H56N4O8S and a molecular weight of 777.00 g/mol. Its IUPAC name is 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 59712112
• Molecular Formula: C42H56N4O8S
• Molecular Weight: 777.00 g/mol
• Exact Mass: 776.38
• IUPAC Name: 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1OCCCc1cc(COCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SCC3C(=O)NC(=O)[C@H]32)no1
• InChI: InChI=1S/C42H56N4O8S/c1-29-24-32(31-12-5-3-6-13-31)25-30(2)40(29)53-20-11-14-34-26-33(46-54-34)27-52-23-22-51-21-19-44-38(48)16-7-4-10-18-43-37(47)17-9-8-15-36-39-35(28-55-36)41(49)45-42(39)50/h3,5-6,12-13,24-26,35-36,39H,4,7-11,14-23,27-28H2,1-2H3,(H,43,47)(H,44,48)(H,45,49,50)/t35?,36-,39+/m0/s1
• InChIKey: WZYIRUJKAZDSBZ-WJAZWAFZSA-N
• XLogP: 5.86
• TPSA: 158.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.00
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide (CID 59712112) is 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide is Cc1cc(-c2ccccc2)cc(C)c1OCCCc1cc(COCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SCC3C(=O)NC(=O)[C@H]32)no1.

What is the InChIKey of 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide?

The InChIKey is WZYIRUJKAZDSBZ-WJAZWAFZSA-N. The full InChI is InChI=1S/C42H56N4O8S/c1-29-24-32(31-12-5-3-6-13-31)25-30(2)40(29)53-20-11-14-34-26-33(46-54-34)27-52-23-22-51-21-19-44-38(48)16-7-4-10-18-43-37(47)17-9-8-15-36-39-35(28-55-36)41(49)45-42(39)50/h3,5-6,12-13,24-26,35-36,39H,4,7-11,14-23,27-28H2,1-2H3,(H,43,47)(H,44,48)(H,45,49,50)/t35?,36-,39+/m0/s1.

What are the key properties of 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide?

6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide has a molecular weight of 777.00 g/mol, XLogP of 5.86, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3S,3aS)-4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrol-3-yl]pentanoylamino]-N-[2-[2-[[5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 59712112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).