N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide

C37H63N7O4S2 — CID 165032108

About N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide

N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide (PubChem CID 165032108) has the molecular formula C37H63N7O4S2 and a molecular weight of 734.09 g/mol. Its IUPAC name is N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide.

Molecular Properties

• Compound Name: N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide
• PubChem CID: 165032108
• Molecular Formula: C37H63N7O4S2
• Molecular Weight: 734.09 g/mol
• Exact Mass: 733.44
• IUPAC Name: N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide
• SMILES: NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCCCC(=O)CCCNC(=O)CCCCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C1
• InChI: InChI=1S/C37H63N7O4S2/c38-32-23-26-24-49-30(35(26)43-32)17-9-10-20-34(48)40-21-11-3-5-14-28(46)16-12-22-41-33(47)19-6-2-1-4-13-27(45)15-7-8-18-31-36-29(25-50-31)42-37(39)44-36/h26,29-31,35-36H,1-25H2,(H2,38,43)(H,40,48)(H,41,47)(H3,39,42,44)/t26-,29-,30-,31-,35-,36-/m0/s1
• InChIKey: AKCAARMONXFJAB-UTHAKBJMSA-N
• XLogP: 4.79
• TPSA: 181.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.09
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide?

The IUPAC name of N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide (CID 165032108) is N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide.

What is the SMILES notation for N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide?

The canonical SMILES for N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide is NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCCCC(=O)CCCNC(=O)CCCCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C1.

What is the InChIKey of N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide?

The InChIKey is AKCAARMONXFJAB-UTHAKBJMSA-N. The full InChI is InChI=1S/C37H63N7O4S2/c38-32-23-26-24-49-30(35(26)43-32)17-9-10-20-34(48)40-21-11-3-5-14-28(46)16-12-22-41-33(47)19-6-2-1-4-13-27(45)15-7-8-18-31-36-29(25-50-31)42-37(39)44-36/h26,29-31,35-36H,1-25H2,(H2,38,43)(H,40,48)(H,41,47)(H3,39,42,44)/t26-,29-,30-,31-,35-,36-/m0/s1.

What are the key properties of N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide?

N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide has a molecular weight of 734.09 g/mol, XLogP of 4.79, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide is sourced from PubChem (CID 165032108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).