N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C32H44FN7O6 — CID 169160849

IUPACN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCOCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C32H44FN7O6/c1-17-15-40(13-12-39(17)4)32(44)27(35-25(41)16-45-5)18(2)22-10-11-24(23(33)14-22)34-31(43)29(26(20-6-7-20)21-8-9-21)36-30(42)28-19(3)37-46-38-28/h10-11,14,17-18,20-21,26-27,29H,6-9,12-13,15-16H2,1-5H3,(H,34,43)(H,35,41)(H,36,42)/t17-,18+,27-,29+/m1/s1
InChIKeyAMYBUGUMUIZCCQ-SXXFXLDASA-N
MW641.75 g/mol
LogP2.09
Rot. Bonds13

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 169160849) has the molecular formula C32H44FN7O6 and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID169160849
Molecular FormulaC32H44FN7O6
Molecular Weight641.75 g/mol
Exact Mass641.33
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCOCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C32H44FN7O6/c1-17-15-40(13-12-39(17)4)32(44)27(35-25(41)16-45-5)18(2)22-10-11-24(23(33)14-22)34-31(43)29(26(20-6-7-20)21-8-9-21)36-30(42)28-19(3)37-46-38-28/h10-11,14,17-18,20-21,26-27,29H,6-9,12-13,15-16H2,1-5H3,(H,34,43)(H,35,41)(H,36,42)/t17-,18+,27-,29+/m1/s1
InChIKeyAMYBUGUMUIZCCQ-SXXFXLDASA-N
XLogP2.09
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 169160813
(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide
CID 169160481
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160689
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160625
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 169160530
N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160783
(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide
CID 176773337
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 170228427
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[4-[[2-[(2S)-1-cyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]-3-oxopropyl]cyclopropyl]methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 170229194
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
bis(N-[3-(4,4-difluorocyclohexyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide);bis(N-[3-(4,4-difluorocyclohexyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide);bis(N-[(1S)-2-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide);bis(N-[(1S)-2-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide);4-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-methylcyclohexyl)-1-oxobutan-2-yl]-1,2,5-oxadiazole-3-carboxamide;2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-methylcyclohexyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 167682995
(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide
CID 162024895

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 169160849) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is COCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is AMYBUGUMUIZCCQ-SXXFXLDASA-N. The full InChI is InChI=1S/C32H44FN7O6/c1-17-15-40(13-12-39(17)4)32(44)27(35-25(41)16-45-5)18(2)22-10-11-24(23(33)14-22)34-31(43)29(26(20-6-7-20)21-8-9-21)36-30(42)28-19(3)37-46-38-28/h10-11,14,17-18,20-21,26-27,29H,6-9,12-13,15-16H2,1-5H3,(H,34,43)(H,35,41)(H,36,42)/t17-,18+,27-,29+/m1/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 641.75 g/mol, XLogP of 2.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 169160849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).