[(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C39H56N4O5S — CID 157306474

IUPAC[(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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]1CC2CCN1CC2)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C39H56N4O5S/c1-24(2)18-30(19-27-10-8-7-9-11-27)40-37(46)32-23-49-38(41-32)36(48-26(5)44)22-33(25(3)4)42(6)39(47)31(29-12-13-29)21-35(45)34-20-28-14-16-43(34)17-15-28/h7-11,23-25,28-31,33-34,36H,12-22H2,1-6H3,(H,40,46)/t30-,31+,33-,34-,36-/m1/s1
InChIKeyRMRSGRNUESASHS-SROSVMQDSA-N
MW692.97 g/mol
LogP6.48
Rot. Bonds17

About [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 157306474) has the molecular formula C39H56N4O5S and a molecular weight of 692.97 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID157306474
Molecular FormulaC39H56N4O5S
Molecular Weight692.97 g/mol
Exact Mass692.40
IUPAC Name[(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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]1CC2CCN1CC2)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C39H56N4O5S/c1-24(2)18-30(19-27-10-8-7-9-11-27)40-37(46)32-23-49-38(41-32)36(48-26(5)44)22-33(25(3)4)42(6)39(47)31(29-12-13-29)21-35(45)34-20-28-14-16-43(34)17-15-28/h7-11,23-25,28-31,33-34,36H,12-22H2,1-6H3,(H,40,46)/t30-,31+,33-,34-,36-/m1/s1
InChIKeyRMRSGRNUESASHS-SROSVMQDSA-N
XLogP6.48
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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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Related Compounds

[(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
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158689019
[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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 157202314
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134133046
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoate
CID 160875238
[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763
[(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
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 157407615
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 157407614
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 157306474) is [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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]1CC2CCN1CC2)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1.
What is the InChIKey of [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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 RMRSGRNUESASHS-SROSVMQDSA-N. The full InChI is InChI=1S/C39H56N4O5S/c1-24(2)18-30(19-27-10-8-7-9-11-27)40-37(46)32-23-49-38(41-32)36(48-26(5)44)22-33(25(3)4)42(6)39(47)31(29-12-13-29)21-35(45)34-20-28-14-16-43(34)17-15-28/h7-11,23-25,28-31,33-34,36H,12-22H2,1-6H3,(H,40,46)/t30-,31+,33-,34-,36-/m1/s1.
What are the key properties of [(1R,3R)-3-[[(2S)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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 692.97 g/mol, XLogP of 6.48, 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)-4-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-2-cyclopropyl-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 157306474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).