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

C41H62N4O5S — CID 159769935

IUPAC[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C41H62N4O5S/c1-27(2)22-32(23-30-16-10-8-11-17-30)42-39(48)34-26-51-40(43-34)38(50-29(5)46)25-36(28(3)4)45(7)41(49)33(31-18-12-9-13-19-31)24-37(47)35-20-14-15-21-44(35)6/h8,10-11,16-17,26-28,31-33,35-36,38H,9,12-15,18-25H2,1-7H3,(H,42,48)/t32-,33+,35-,36-,38-/m1/s1
InChIKeyODAKGSSLRPGUGG-ZYMJKGQYSA-N
MW723.04 g/mol
LogP7.65
Rot. Bonds17

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

[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 159769935) has the molecular formula C41H62N4O5S and a molecular weight of 723.04 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID159769935
Molecular FormulaC41H62N4O5S
Molecular Weight723.04 g/mol
Exact Mass722.44
IUPAC Name[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C41H62N4O5S/c1-27(2)22-32(23-30-16-10-8-11-17-30)42-39(48)34-26-51-40(43-34)38(50-29(5)46)25-36(28(3)4)45(7)41(49)33(31-18-12-9-13-19-31)24-37(47)35-20-14-15-21-44(35)6/h8,10-11,16-17,26-28,31-33,35-36,38H,9,12-15,18-25H2,1-7H3,(H,42,48)/t32-,33+,35-,36-,38-/m1/s1
InChIKeyODAKGSSLRPGUGG-ZYMJKGQYSA-N
XLogP7.65
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 159769935) is [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-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)C1CCCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1.
What is the InChIKey of [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is ODAKGSSLRPGUGG-ZYMJKGQYSA-N. The full InChI is InChI=1S/C41H62N4O5S/c1-27(2)22-32(23-30-16-10-8-11-17-30)42-39(48)34-26-51-40(43-34)38(50-29(5)46)25-36(28(3)4)45(7)41(49)33(31-18-12-9-13-19-31)24-37(47)35-20-14-15-21-44(35)6/h8,10-11,16-17,26-28,31-33,35-36,38H,9,12-15,18-25H2,1-7H3,(H,42,48)/t32-,33+,35-,36-,38-/m1/s1.
What are the key properties of [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 723.04 g/mol, XLogP of 7.65, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 159769935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).