ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate

C37H53N5O7S — CID 125033009

About ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate

ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate (PubChem CID 125033009) has the molecular formula C37H53N5O7S and a molecular weight of 711.93 g/mol. Its IUPAC name is ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate
• PubChem CID: 125033009
• Molecular Formula: C37H53N5O7S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.37
• IUPAC Name: ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(C)(C)C[C@H]3C
• InChI: InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)/t23-,27+,30+,33-/m1/s1
• InChIKey: LPVYZZMUDCZDQO-MGVFJFFJSA-N
• XLogP: 4.97
• TPSA: 159.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
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': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate?

The IUPAC name of ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate (CID 125033009) is ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate.

What is the SMILES notation for ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate?

The canonical SMILES for ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate is CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(C)(C)C[C@H]3C.

What is the InChIKey of ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate?

The InChIKey is LPVYZZMUDCZDQO-MGVFJFFJSA-N. The full InChI is InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)/t23-,27+,30+,33-/m1/s1.

What are the key properties of ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate?

ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate has a molecular weight of 711.93 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate is sourced from PubChem (CID 125033009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).