methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H26N4O3S — CID 129067958

About methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129067958) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-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-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129067958
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)s1
• InChI: InChI=1S/C20H26N4O3S/c1-5-13-8-9-16(28-13)14-11-21-18(22-14)15-7-6-10-24(15)19(25)17(12(2)3)23-20(26)27-4/h5,8-9,11-12,15,17H,1,6-7,10H2,2-4H3,(H,21,22)(H,23,26)/t15-,17-/m0/s1
• InChIKey: XQLLGKYQJKSMHQ-RDJZCZTQSA-N
• XLogP: 3.83
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-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-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129067958) is methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-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-(5-ethenylthiophen-2-yl)-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-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)s1.

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

The InChIKey is XQLLGKYQJKSMHQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-5-13-8-9-16(28-13)14-11-21-18(22-14)15-7-6-10-24(15)19(25)17(12(2)3)23-20(26)27-4/h5,8-9,11-12,15,17H,1,6-7,10H2,2-4H3,(H,21,22)(H,23,26)/t15-,17-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.83, 6 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-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129067958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).