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

C27H32IN5O3 — CID 126646755

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126646755) has the molecular formula C27H32IN5O3 and a molecular weight of 601.49 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-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-[4-iodo-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126646755
• Molecular Formula: C27H32IN5O3
• Molecular Weight: 601.49 g/mol
• Exact Mass: 601.15
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-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(-c2ccc(I)c(N(C)c3ccccc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C27H32IN5O3/c1-17(2)24(31-27(35)36-4)26(34)33-14-8-11-22(33)25-29-16-21(30-25)18-12-13-20(28)23(15-18)32(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15-17,22,24H,8,11,14H2,1-4H3,(H,29,30)(H,31,35)/t22-,24-/m0/s1
• InChIKey: SZOVSNVBMKANDM-UPVQGACJSA-N
• XLogP: 5.49
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-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-[4-iodo-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126646755) is methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-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-[4-iodo-3-(N-methylanilino)phenyl]-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-[4-iodo-3-(N-methylanilino)phenyl]-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(-c2ccc(I)c(N(C)c3ccccc3)c2)[nH]1)C(C)C.

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

The InChIKey is SZOVSNVBMKANDM-UPVQGACJSA-N. The full InChI is InChI=1S/C27H32IN5O3/c1-17(2)24(31-27(35)36-4)26(34)33-14-8-11-22(33)25-29-16-21(30-25)18-12-13-20(28)23(15-18)32(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15-17,22,24H,8,11,14H2,1-4H3,(H,29,30)(H,31,35)/t22-,24-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 601.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-iodo-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126646755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).