[(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C37H57N5O5S2 — CID 157471367

About [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 157471367) has the molecular formula C37H57N5O5S2 and a molecular weight of 716.03 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 157471367
• Molecular Formula: C37H57N5O5S2
• Molecular Weight: 716.03 g/mol
• Exact Mass: 715.38
• IUPAC Name: [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)CC(C)C)cs1
• InChI: InChI=1S/C37H57N5O5S2/c1-22(2)16-27(17-34-38-24(5)20-48-34)39-35(45)29-21-49-36(40-29)33(47-25(6)43)19-31(23(3)4)42(8)37(46)28(26-12-11-13-26)18-32(44)30-14-9-10-15-41(30)7/h20-23,26-28,30-31,33H,9-19H2,1-8H3,(H,39,45)/t27-,28+,30-,31-,33-/m1/s1
• InChIKey: LNKQUGYLDCGUCK-VQMLIKKVSA-N
• XLogP: 6.63
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.03
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 157471367) is [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)CC(C)C)cs1.

What is the InChIKey of [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is LNKQUGYLDCGUCK-VQMLIKKVSA-N. The full InChI is InChI=1S/C37H57N5O5S2/c1-22(2)16-27(17-34-38-24(5)20-48-34)39-35(45)29-21-49-36(40-29)33(47-25(6)43)19-31(23(3)4)42(8)37(46)28(26-12-11-13-26)18-32(44)30-14-9-10-15-41(30)7/h20-23,26-28,30-31,33H,9-19H2,1-8H3,(H,39,45)/t27-,28+,30-,31-,33-/m1/s1.

What are the key properties of [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 716.03 g/mol, XLogP of 6.63, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[(2S)-2-cyclobutyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 157471367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).