methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C22H26N4O3S2 — CID 57385835

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 57385835) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 57385835
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccs3)s2)[nH]1)C(C)C
• InChI: InChI=1S/C22H26N4O3S2/c1-13(2)19(25-22(28)29-3)21(27)26-10-4-6-15(26)20-23-12-14(24-20)16-8-9-18(31-16)17-7-5-11-30-17/h5,7-9,11-13,15,19H,4,6,10H2,1-3H3,(H,23,24)(H,25,28)/t15-,19-/m0/s1
• InChIKey: LLTMPSKKFRXGBF-KXBFYZLASA-N
• XLogP: 4.91
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 57385835) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccs3)s2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is LLTMPSKKFRXGBF-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-13(2)19(25-22(28)29-3)21(27)26-10-4-6-15(26)20-23-12-14(24-20)16-8-9-18(31-16)17-7-5-11-30-17/h5,7-9,11-13,15,19H,4,6,10H2,1-3H3,(H,23,24)(H,25,28)/t15-,19-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 458.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 57385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).