[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C35H50F3N5O6S3 — CID 157486507

IUPAC[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-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]1COCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2nc(C(F)(F)F)cs2)CC(C)C)cs1
InChIInChI=1S/C35H50F3N5O6S3/c1-19(2)10-23(11-31-41-30(18-51-31)35(36,37)38)39-32(46)25-17-52-33(40-25)29(49-21(5)44)13-26(20(3)4)43(7)34(47)24(22-15-50-16-22)12-28(45)27-14-48-9-8-42(27)6/h17-20,22-24,26-27,29H,8-16H2,1-7H3,(H,39,46)/t23-,24+,26-,27-,29-/m1/s1
InChIKeyQUIWIJYPASOWAL-MCESJWERSA-N
MW790.01 g/mol
LogP5.75
Rot. Bonds17

About [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 157486507) has the molecular formula C35H50F3N5O6S3 and a molecular weight of 790.01 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID157486507
Molecular FormulaC35H50F3N5O6S3
Molecular Weight790.01 g/mol
Exact Mass789.29
IUPAC Name[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-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]1COCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2nc(C(F)(F)F)cs2)CC(C)C)cs1
InChIInChI=1S/C35H50F3N5O6S3/c1-19(2)10-23(11-31-41-30(18-51-31)35(36,37)38)39-32(46)25-17-52-33(40-25)29(49-21(5)44)13-26(20(3)4)43(7)34(47)24(22-15-50-16-22)12-28(45)27-14-48-9-8-42(27)6/h17-20,22-24,26-27,29H,8-16H2,1-7H3,(H,39,46)/t23-,24+,26-,27-,29-/m1/s1
InChIKeyQUIWIJYPASOWAL-MCESJWERSA-N
XLogP5.75
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.01
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate with MolForge

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Related Compounds

[(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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-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-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 158347971
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
CID 122521388
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
CID 122521516
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 158436596
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
CID 163639308
[(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
(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
[(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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
CID 122521445
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 157486507) is [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-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]1COCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2nc(C(F)(F)F)cs2)CC(C)C)cs1.
What is the InChIKey of [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is QUIWIJYPASOWAL-MCESJWERSA-N. The full InChI is InChI=1S/C35H50F3N5O6S3/c1-19(2)10-23(11-31-41-30(18-51-31)35(36,37)38)39-32(46)25-17-52-33(40-25)29(49-21(5)44)13-26(20(3)4)43(7)34(47)24(22-15-50-16-22)12-28(45)27-14-48-9-8-42(27)6/h17-20,22-24,26-27,29H,8-16H2,1-7H3,(H,39,46)/t23-,24+,26-,27-,29-/m1/s1.
What are the key properties of [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 790.01 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(3R)-4-methylmorpholin-3-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 157486507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).