6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H39I2N7O3 — CID 161375007

About 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161375007) has the molecular formula C31H39I2N7O3 and a molecular weight of 811.51 g/mol. Its IUPAC name is 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161375007
• Molecular Formula: C31H39I2N7O3
• Molecular Weight: 811.51 g/mol
• Exact Mass: 811.12
• IUPAC Name: 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(I)cc2[nH]1)C(C)C.C[C@@H]1CN[C@H](c2nc3ccc(I)cc3[nH]2)C1
• InChI: InChI=1S/C19H25IN4O3.C12H14IN3/c1-10(2)16(23-19(26)27-4)18(25)24-9-11(3)7-15(24)17-21-13-6-5-12(20)8-14(13)22-17;1-7-4-11(14-6-7)12-15-9-3-2-8(13)5-10(9)16-12/h5-6,8,10-11,15-16H,7,9H2,1-4H3,(H,21,22)(H,23,26);2-3,5,7,11,14H,4,6H2,1H3,(H,15,16)/t11-,15-,16-;7-,11-/m00/s1
• InChIKey: VQYQRAUMLBFMPD-DRDDULGJSA-N
• XLogP: 6.30
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.51
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161375007) is 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(I)cc2[nH]1)C(C)C.C[C@@H]1CN[C@H](c2nc3ccc(I)cc3[nH]2)C1.

What is the InChIKey of 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VQYQRAUMLBFMPD-DRDDULGJSA-N. The full InChI is InChI=1S/C19H25IN4O3.C12H14IN3/c1-10(2)16(23-19(26)27-4)18(25)24-9-11(3)7-15(24)17-21-13-6-5-12(20)8-14(13)22-17;1-7-4-11(14-6-7)12-15-9-3-2-8(13)5-10(9)16-12/h5-6,8,10-11,15-16H,7,9H2,1-4H3,(H,21,22)(H,23,26);2-3,5,7,11,14H,4,6H2,1H3,(H,15,16)/t11-,15-,16-;7-,11-/m00/s1.

What are the key properties of 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 811.51 g/mol, XLogP of 6.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-benzimidazole;methyl N-[(2S)-1-[(2S,4S)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).