3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C70H111N11O29S8 — CID 146326383

About 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 146326383) has the molecular formula C70H111N11O29S8 and a molecular weight of 1827.24 g/mol. Its IUPAC name is 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 146326383
• Molecular Formula: C70H111N11O29S8
• Molecular Weight: 1827.24 g/mol
• Exact Mass: 1825.53
• IUPAC Name: 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: NC1CC(NC(=O)C(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)NC(=O)c2cc(OCCCS)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)CC(NC(=O)C(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)NC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)C1
• InChI: InChI=1S/C70H111N11O29S8/c71-46-39-47(74-67(86)49(15-5-7-21-72-59(82)19-3-1-17-57-61-51(42-112-57)78-69(88)80-61)76-65(84)44-35-53(105-23-9-29-111)63(109-27-13-33-117(99,100)101)54(36-44)106-24-10-30-114(90,91)92)41-48(40-46)75-68(87)50(16-6-8-22-73-60(83)20-4-2-18-58-62-52(43-113-58)79-70(89)81-62)77-66(85)45-37-55(107-25-11-31-115(93,94)95)64(110-28-14-34-118(102,103)104)56(38-45)108-26-12-32-116(96,97)98/h35-38,46-52,57-58,61-62,111H,1-34,39-43,71H2,(H,72,82)(H,73,83)(H,74,86)(H,75,87)(H,76,84)(H,77,85)(H2,78,80,88)(H2,79,81,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)
• InChIKey: QVPDTBJDBTUPSG-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 610.11 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.24
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 146326383) is 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is NC1CC(NC(=O)C(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)NC(=O)c2cc(OCCCS)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)CC(NC(=O)C(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)NC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)C1.

What is the InChIKey of 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The InChIKey is QVPDTBJDBTUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H111N11O29S8/c71-46-39-47(74-67(86)49(15-5-7-21-72-59(82)19-3-1-17-57-61-51(42-112-57)78-69(88)80-61)76-65(84)44-35-53(105-23-9-29-111)63(109-27-13-33-117(99,100)101)54(36-44)106-24-10-30-114(90,91)92)41-48(40-46)75-68(87)50(16-6-8-22-73-60(83)20-4-2-18-58-62-52(43-113-58)79-70(89)81-62)77-66(85)45-37-55(107-25-11-31-115(93,94)95)64(110-28-14-34-118(102,103)104)56(38-45)108-26-12-32-116(96,97)98/h35-38,46-52,57-58,61-62,111H,1-34,39-43,71H2,(H,72,82)(H,73,83)(H,74,86)(H,75,87)(H,76,84)(H,77,85)(H2,78,80,88)(H2,79,81,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104).

What are the key properties of 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1827.24 g/mol, XLogP of 2.07, 57 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-[[3-amino-5-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]hexanoyl]amino]cyclohexyl]amino]-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]-3-(3-sulfanylpropoxy)-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 146326383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).