(2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate

C41H65N9O10S2 — CID 167295044

About (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate

(2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate (PubChem CID 167295044) has the molecular formula C41H65N9O10S2 and a molecular weight of 908.16 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate
• PubChem CID: 167295044
• Molecular Formula: C41H65N9O10S2
• Molecular Weight: 908.16 g/mol
• Exact Mass: 907.43
• IUPAC Name: (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate
• SMILES: NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCC(=O)OC1C(=O)CCC1=O
• InChI: InChI=1S/C41H65N9O10S2/c42-38(56)24(10-5-7-19-44-32(53)14-3-1-12-30-35-26(22-61-30)47-40(58)49-35)46-39(57)25(43-21-9-16-34(55)60-37-28(51)17-18-29(37)52)11-6-8-20-45-33(54)15-4-2-13-31-36-27(23-62-31)48-41(59)50-36/h24-27,30-31,35-37,43H,1-23H2,(H2,42,56)(H,44,53)(H,45,54)(H,46,57)(H2,47,49,58)(H2,48,50,59)
• InChIKey: TUJBVFWGLGONJO-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 285.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.16
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate?

The IUPAC name of (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate (CID 167295044) is (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate.

What is the SMILES notation for (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate?

The canonical SMILES for (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate is NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCC(=O)OC1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate?

The InChIKey is TUJBVFWGLGONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N9O10S2/c42-38(56)24(10-5-7-19-44-32(53)14-3-1-12-30-35-26(22-61-30)47-40(58)49-35)46-39(57)25(43-21-9-16-34(55)60-37-28(51)17-18-29(37)52)11-6-8-20-45-33(54)15-4-2-13-31-36-27(23-62-31)48-41(59)50-36/h24-27,30-31,35-37,43H,1-23H2,(H2,42,56)(H,44,53)(H,45,54)(H,46,57)(H2,47,49,58)(H2,48,50,59).

What are the key properties of (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate?

(2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate has a molecular weight of 908.16 g/mol, XLogP of 0.56, 29 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxocyclopentyl) 4-[[1-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]butanoate is sourced from PubChem (CID 167295044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).