6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide

C34H60N10O4S2 — CID 137203546

About 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide

6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide (PubChem CID 137203546) has the molecular formula C34H60N10O4S2 and a molecular weight of 737.05 g/mol. Its IUPAC name is 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
• PubChem CID: 137203546
• Molecular Formula: C34H60N10O4S2
• Molecular Weight: 737.05 g/mol
• Exact Mass: 736.42
• IUPAC Name: 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
• SMILES: NC1=N[C@H]2C(CS[C@H]2CCCCC(=O)NCCCCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@H]2SCC3NC(N)=N[C@@H]32)N1
• InChI: InChI=1S/C34H60N10O4S2/c35-33-41-23-21-49-25(31(23)43-33)11-5-7-15-27(45)37-17-9-1-3-13-29(47)39-19-20-40-30(48)14-4-2-10-18-38-28(46)16-8-6-12-26-32-24(22-50-26)42-34(36)44-32/h23-26,31-32H,1-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H3,35,41,43)(H3,36,42,44)/t23?,24?,25-,26+,31-,32-/m0/s1
• InChIKey: JPJVKPZPDFJDBN-YQJAFMIGSA-N
• XLogP: 1.23
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.05
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide?

The IUPAC name of 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide (CID 137203546) is 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide is NC1=N[C@H]2C(CS[C@H]2CCCCC(=O)NCCCCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@H]2SCC3NC(N)=N[C@@H]32)N1.

What is the InChIKey of 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide?

The InChIKey is JPJVKPZPDFJDBN-YQJAFMIGSA-N. The full InChI is InChI=1S/C34H60N10O4S2/c35-33-41-23-21-49-25(31(23)43-33)11-5-7-15-27(45)37-17-9-1-3-13-29(47)39-19-20-40-30(48)14-4-2-10-18-38-28(46)16-8-6-12-26-32-24(22-50-26)42-34(36)44-32/h23-26,31-32H,1-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H3,35,41,43)(H3,36,42,44)/t23?,24?,25-,26+,31-,32-/m0/s1.

What are the key properties of 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide?

6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide has a molecular weight of 737.05 g/mol, XLogP of 1.23, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide is sourced from PubChem (CID 137203546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).