ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H52N8O4S — CID 144904011

About ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 144904011) has the molecular formula C42H52N8O4S and a molecular weight of 765.00 g/mol. Its IUPAC name is ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 144904011
• Molecular Formula: C42H52N8O4S
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.38
• IUPAC Name: ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CC.COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCC5C(=O)NCc5nccs5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H46N8O4S.C2H6/c1-24(2)35(47-40(51)52-3)39(50)48-19-6-9-33(48)37-43-22-32(46-37)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-21-42-36(45-31)29-7-4-5-8-30(29)38(49)44-23-34-41-18-20-53-34;1-2/h10-18,20-22,24,29-30,33,35H,4-9,19,23H2,1-3H3,(H,42,45)(H,43,46)(H,44,49)(H,47,51);1-2H3/t29-,30?,33?,35?;/m1./s1
• InChIKey: KDJNFBIIKNLLHW-SDGPRIKJSA-N
• XLogP: 8.25
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 144904011) is ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC.COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCC5C(=O)NCc5nccs5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is KDJNFBIIKNLLHW-SDGPRIKJSA-N. The full InChI is InChI=1S/C40H46N8O4S.C2H6/c1-24(2)35(47-40(51)52-3)39(50)48-19-6-9-33(48)37-43-22-32(46-37)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-21-42-36(45-31)29-7-4-5-8-30(29)38(49)44-23-34-41-18-20-53-34;1-2/h10-18,20-22,24,29-30,33,35H,4-9,19,23H2,1-3H3,(H,42,45)(H,43,46)(H,44,49)(H,47,51);1-2H3/t29-,30?,33?,35?;/m1./s1.

What are the key properties of ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 765.00 g/mol, XLogP of 8.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(1R)-2-(1,3-thiazol-2-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 144904011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).