N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)

C29H37FeN7O6S — CID 146672940

About N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)

N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+) (PubChem CID 146672940) has the molecular formula C29H37FeN7O6S and a molecular weight of 667.57 g/mol. Its IUPAC name is N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+).

Molecular Properties

• Compound Name: N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)
• PubChem CID: 146672940
• Molecular Formula: C29H37FeN7O6S
• Molecular Weight: 667.57 g/mol
• Exact Mass: 667.19
• IUPAC Name: N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)
• SMILES: CC1(C)[N-]C(=O)C(C)(C)C(=O)[N-]C(C)(C)C(=O)[N-]c2cc(C(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2[N-]C1=O.[Fe+4]
• InChI: InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1
• InChIKey: IYJBOKSRDTURER-HBSNOMOYSA-J
• XLogP: 4.21
• TPSA: 194.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)?

The IUPAC name of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+) (CID 146672940) is N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+).

What is the SMILES notation for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)?

The canonical SMILES for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+) is CC1(C)[N-]C(=O)C(C)(C)C(=O)[N-]C(C)(C)C(=O)[N-]c2cc(C(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2[N-]C1=O.[Fe+4].

What is the InChIKey of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)?

The InChIKey is IYJBOKSRDTURER-HBSNOMOYSA-J. The full InChI is InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1.

What are the key properties of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+)?

N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+) has a molecular weight of 667.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-4,4,7,7,10,10-hexamethyl-3,6,8,11-tetraoxo-2,5,9,12-tetrazanidabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide;iron(4+) is sourced from PubChem (CID 146672940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).