[(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C27H31IN4O4 — CID 126647163

About [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 126647163) has the molecular formula C27H31IN4O4 and a molecular weight of 602.47 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 126647163
• Molecular Formula: C27H31IN4O4
• Molecular Weight: 602.47 g/mol
• Exact Mass: 602.14
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(I)c(O[C@@H](C)c3ccccc3)c2)[nH]1
• InChI: InChI=1S/C27H31IN4O4/c1-16(2)24(31-27(34)35)26(33)32-13-7-10-22(32)25-29-15-21(30-25)19-11-12-20(28)23(14-19)36-17(3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-17,22,24,31H,7,10,13H2,1-3H3,(H,29,30)(H,34,35)/t17-,22-,24-/m0/s1
• InChIKey: BNFGEJPNVBRJGS-OWSXEPHWSA-N
• XLogP: 5.78
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
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 [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 126647163) is [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(I)c(O[C@@H](C)c3ccccc3)c2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is BNFGEJPNVBRJGS-OWSXEPHWSA-N. The full InChI is InChI=1S/C27H31IN4O4/c1-16(2)24(31-27(34)35)26(33)32-13-7-10-22(32)25-29-15-21(30-25)19-11-12-20(28)23(14-19)36-17(3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-17,22,24,31H,7,10,13H2,1-3H3,(H,29,30)(H,34,35)/t17-,22-,24-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 602.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-iodo-3-[(1S)-1-phenylethoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 126647163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).