6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide

C38H52N8O6S — CID 149094477

About 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide

6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide (PubChem CID 149094477) has the molecular formula C38H52N8O6S and a molecular weight of 748.95 g/mol. Its IUPAC name is 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide
• PubChem CID: 149094477
• Molecular Formula: C38H52N8O6S
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.37
• IUPAC Name: 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)N[C@@]32C)c1
• InChI: InChI=1S/C38H52N8O6S/c1-23(2)26-20-27(30(48)21-29(26)47)35(39)46(36(40)51)25-12-13-28-24(19-25)14-17-45(28)18-16-42-34(50)10-5-4-8-15-41-33(49)11-7-6-9-32-38(3)31(22-53-32)43-37(52)44-38/h12-14,17,19-21,23,31-32,39,47-48H,4-11,15-16,18,22H2,1-3H3,(H2,40,51)(H,41,49)(H,42,50)(H2,43,44,52)/b39-35+/t31?,32?,38-/m0/s1
• InChIKey: QTFSQZIIAMDMEG-YFKGVKIJSA-N
• XLogP: 5.00
• TPSA: 214.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide?

The IUPAC name of 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide (CID 149094477) is 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)N[C@@]32C)c1.

What is the InChIKey of 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide?

The InChIKey is QTFSQZIIAMDMEG-YFKGVKIJSA-N. The full InChI is InChI=1S/C38H52N8O6S/c1-23(2)26-20-27(30(48)21-29(26)47)35(39)46(36(40)51)25-12-13-28-24(19-25)14-17-45(28)18-16-42-34(50)10-5-4-8-15-41-33(49)11-7-6-9-32-38(3)31(22-53-32)43-37(52)44-38/h12-14,17,19-21,23,31-32,39,47-48H,4-11,15-16,18,22H2,1-3H3,(H2,40,51)(H,41,49)(H,42,50)(H2,43,44,52)/b39-35+/t31?,32?,38-/m0/s1.

What are the key properties of 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide?

6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide has a molecular weight of 748.95 g/mol, XLogP of 5.00, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide is sourced from PubChem (CID 149094477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).