methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H37IN4O3 — CID 126646797

About methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126646797) has the molecular formula C30H37IN4O3 and a molecular weight of 628.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126646797
• Molecular Formula: C30H37IN4O3
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.19
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(I)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C30H37IN4O3/c1-18(2)26(34-29(37)38-6)28(36)35-14-8-11-25(35)27-32-17-24(33-27)20-12-13-23(31)22(16-20)19-9-7-10-21(15-19)30(3,4)5/h7,9-10,12-13,15-18,25-26H,8,11,14H2,1-6H3,(H,32,33)(H,34,37)/t25?,26-/m0/s1
• InChIKey: FFQRMSLJTTULRF-AMVUTOCUSA-N
• XLogP: 6.69
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	6.69
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-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126646797) is methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(I)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C.

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

The InChIKey is FFQRMSLJTTULRF-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H37IN4O3/c1-18(2)26(34-29(37)38-6)28(36)35-14-8-11-25(35)27-32-17-24(33-27)20-12-13-23(31)22(16-20)19-9-7-10-21(15-19)30(3,4)5/h7,9-10,12-13,15-18,25-26H,8,11,14H2,1-6H3,(H,32,33)(H,34,37)/t25?,26-/m0/s1.

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

methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 628.56 g/mol, XLogP of 6.69, 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-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).