[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H26N2O3S — CID 7792287

About [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7792287) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7792287
• Molecular Formula: C19H26N2O3S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.17
• IUPAC Name: [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@@H](C)C2
• InChI: InChI=1S/C19H26N2O3S/c1-11(2)19(5,10-20)21-17(22)13(4)24-18(23)16-9-14-8-12(3)6-7-15(14)25-16/h9,11-13H,6-8H2,1-5H3,(H,21,22)/t12-,13-,19+/m1/s1
• InChIKey: CZXMPGLTCIYZIZ-VPZZIHKRSA-N
• XLogP: 3.47
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7792287) is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@@H](C)C2.

What is the InChIKey of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is CZXMPGLTCIYZIZ-VPZZIHKRSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-11(2)19(5,10-20)21-17(22)13(4)24-18(23)16-9-14-8-12(3)6-7-15(14)25-16/h9,11-13H,6-8H2,1-5H3,(H,21,22)/t12-,13-,19+/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7792287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).