6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide

C35H56N8O9S — CID 89185647

About 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide

6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide (PubChem CID 89185647) has the molecular formula C35H56N8O9S and a molecular weight of 764.95 g/mol. Its IUPAC name is 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide
• PubChem CID: 89185647
• Molecular Formula: C35H56N8O9S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.39
• IUPAC Name: 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide
• SMILES: COC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)c(N)nc2=O)C(O)C1O
• InChI: InChI=1S/C35H56N8O9S/c1-51-20-24-30(47)31(48)33(52-24)43-19-22(32(36)42-35(43)50)11-10-18-39-27(45)14-5-3-8-16-37-26(44)13-4-2-9-17-38-28(46)15-7-6-12-25-29-23(21-53-25)40-34(49)41-29/h10-11,19,23-25,29-31,33,47-48H,2-9,12-18,20-21H2,1H3,(H,37,44)(H,38,46)(H,39,45)(H2,36,42,50)(H2,40,41,49)/b11-10+/t23-,24-,25-,29-,30?,31?,33-/m1/s1
• InChIKey: IIZQCPHGNWPYMB-LTXKKQRASA-N
• XLogP: 0.30
• TPSA: 248.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide?

The IUPAC name of 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide (CID 89185647) is 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide?

The canonical SMILES for 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide is COC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)c(N)nc2=O)C(O)C1O.

What is the InChIKey of 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide?

The InChIKey is IIZQCPHGNWPYMB-LTXKKQRASA-N. The full InChI is InChI=1S/C35H56N8O9S/c1-51-20-24-30(47)31(48)33(52-24)43-19-22(32(36)42-35(43)50)11-10-18-39-27(45)14-5-3-8-16-37-26(44)13-4-2-9-17-38-28(46)15-7-6-12-25-29-23(21-53-25)40-34(49)41-29/h10-11,19,23-25,29-31,33,47-48H,2-9,12-18,20-21H2,1H3,(H,37,44)(H,38,46)(H,39,45)(H2,36,42,50)(H2,40,41,49)/b11-10+/t23-,24-,25-,29-,30?,31?,33-/m1/s1.

What are the key properties of 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide?

6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide has a molecular weight of 764.95 g/mol, XLogP of 0.30, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 89185647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).