carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)

C48H70FeN8O6 — CID 162293907

About carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)

carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate) (PubChem CID 162293907) has the molecular formula C48H70FeN8O6 and a molecular weight of 910.98 g/mol. Its IUPAC name is carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate).

Molecular Properties

• Compound Name: carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
• PubChem CID: 162293907
• Molecular Formula: C48H70FeN8O6
• Molecular Weight: 910.98 g/mol
• Exact Mass: 910.48
• IUPAC Name: carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/2C23H32N4O3.2CH3.Fe/c2*1-14(2)20(26-23(29)30-3)22(28)27-12-6-9-19(27)21-24-17-11-10-16(13-18(17)25-21)15-7-4-5-8-15;;;/h2*10-11,13-15,19-20H,4-9,12H2,1-3H3,(H,24,25)(H,26,29);2*1H3;/q;;2*-1;+2/t2*19-,20-;;;/m00.../s1
• InChIKey: TXDJPSYYTQNBRO-UELNUFKPSA-N
• XLogP: 9.43
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.98
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?

The IUPAC name of carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate) (CID 162293907) is carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate).

What is the SMILES notation for carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?

The canonical SMILES for carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate) is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCCC3)cc2[nH]1)C(C)C.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?

The InChIKey is TXDJPSYYTQNBRO-UELNUFKPSA-N. The full InChI is InChI=1S/2C23H32N4O3.2CH3.Fe/c2*1-14(2)20(26-23(29)30-3)22(28)27-12-6-9-19(27)21-24-17-11-10-16(13-18(17)25-21)15-7-4-5-8-15;;;/h2*10-11,13-15,19-20H,4-9,12H2,1-3H3,(H,24,25)(H,26,29);2*1H3;/q;;2*-1;+2/t2*19-,20-;;;/m00.../s1.

What are the key properties of carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?

carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate) has a molecular weight of 910.98 g/mol, XLogP of 9.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate) is sourced from PubChem (CID 162293907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).