methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H28FIN4O3 — CID 126647198

About methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126647198) has the molecular formula C26H28FIN4O3 and a molecular weight of 590.44 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126647198
• Molecular Formula: C26H28FIN4O3
• Molecular Weight: 590.44 g/mol
• Exact Mass: 590.12
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(I)c(-c3ccccc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C26H28FIN4O3/c1-15(2)23(31-26(34)35-3)25(33)32-11-7-10-21(32)24-29-14-20(30-24)17-12-18(22(28)19(27)13-17)16-8-5-4-6-9-16/h4-6,8-9,12-15,21,23H,7,10-11H2,1-3H3,(H,29,30)(H,31,34)/t21-,23-/m0/s1
• InChIKey: ZZDNNFIPQFURDC-GMAHTHKFSA-N
• XLogP: 5.53
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126647198) is methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(I)c(-c3ccccc3)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZZDNNFIPQFURDC-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H28FIN4O3/c1-15(2)23(31-26(34)35-3)25(33)32-11-7-10-21(32)24-29-14-20(30-24)17-12-18(22(28)19(27)13-17)16-8-5-4-6-9-16/h4-6,8-9,12-15,21,23H,7,10-11H2,1-3H3,(H,29,30)(H,31,34)/t21-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 590.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-(3-fluoro-4-iodo-5-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126647198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).