N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide

C39H55N9O9S2 — CID 91306736

About N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide

N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide (PubChem CID 91306736) has the molecular formula C39H55N9O9S2 and a molecular weight of 858.06 g/mol. Its IUPAC name is N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide
• PubChem CID: 91306736
• Molecular Formula: C39H55N9O9S2
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.36
• IUPAC Name: N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide
• SMILES: O=C(CCCNC(=O)c1ccc2nc(CC(O)C(O)CO)cnc2c1)NCCSc1cc(O)n(CCN2CCN(C(=O)CCCCC3SCC4NC(=O)NC43)CC2)c1O
• InChI: InChI=1S/C39H55N9O9S2/c49-22-30(51)29(50)19-25-21-42-27-18-24(7-8-26(27)43-25)37(55)41-9-3-5-33(52)40-10-17-58-32-20-35(54)48(38(32)56)16-13-46-11-14-47(15-12-46)34(53)6-2-1-4-31-36-28(23-59-31)44-39(57)45-36/h7-8,18,20-21,28-31,36,49-51,54,56H,1-6,9-17,19,22-23H2,(H,40,52)(H,41,55)(H2,44,45,57)
• InChIKey: ZIBBTUCDDJZVGP-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 254.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The IUPAC name of N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide (CID 91306736) is N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide.

What is the SMILES notation for N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The canonical SMILES for N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide is O=C(CCCNC(=O)c1ccc2nc(CC(O)C(O)CO)cnc2c1)NCCSc1cc(O)n(CCN2CCN(C(=O)CCCCC3SCC4NC(=O)NC43)CC2)c1O.

What is the InChIKey of N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The InChIKey is ZIBBTUCDDJZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N9O9S2/c49-22-30(51)29(50)19-25-21-42-27-18-24(7-8-26(27)43-25)37(55)41-9-3-5-33(52)40-10-17-58-32-20-35(54)48(38(32)56)16-13-46-11-14-47(15-12-46)34(53)6-2-1-4-31-36-28(23-59-31)44-39(57)45-36/h7-8,18,20-21,28-31,36,49-51,54,56H,1-6,9-17,19,22-23H2,(H,40,52)(H,41,55)(H2,44,45,57).

What are the key properties of N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide has a molecular weight of 858.06 g/mol, XLogP of 0.39, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,5-dihydroxy-1-[2-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]ethyl]pyrrol-3-yl]sulfanylethylamino]-4-oxobutyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 91306736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).