[(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C19H25IN4O3 — CID 67424860

About [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67424860) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67424860
• Molecular Formula: C19H25IN4O3
• Molecular Weight: 484.34 g/mol
• Exact Mass: 484.10
• IUPAC Name: [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(I)cc2[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C19H25IN4O3/c1-10(2)16(23(4)19(26)27)18(25)24-9-11(3)7-15(24)17-21-13-6-5-12(20)8-14(13)22-17/h5-6,8,10-11,15-16H,7,9H2,1-4H3,(H,21,22)(H,26,27)/t11-,15+,16+/m1/s1
• InChIKey: IAAMBFNUWGVMTR-RLCCDNCMSA-N
• XLogP: 3.71
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67424860) is [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(I)cc2[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is IAAMBFNUWGVMTR-RLCCDNCMSA-N. The full InChI is InChI=1S/C19H25IN4O3/c1-10(2)16(23(4)19(26)27)18(25)24-9-11(3)7-15(24)17-21-13-6-5-12(20)8-14(13)22-17/h5-6,8,10-11,15-16H,7,9H2,1-4H3,(H,21,22)(H,26,27)/t11-,15+,16+/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 484.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-(6-iodo-1H-benzimidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67424860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).