3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide

C110H147F9N18O15 — CID 160540495

About 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide

3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 160540495) has the molecular formula C110H147F9N18O15 and a molecular weight of 2132.48 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide
• PubChem CID: 160540495
• Molecular Formula: C110H147F9N18O15
• Molecular Weight: 2132.48 g/mol
• Exact Mass: 2131.11
• IUPAC Name: 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cnn(CC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C(C)(C)N)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1
• InChI: InChI=1S/C41H51F3N6O5.C35H49F3N6O5.C34H47F3N6O5/c1-5-35(51)47-36(39(53)50-19-17-49(18-20-50)25-28-9-7-6-8-10-28)27(3)30-15-16-34(33(42)21-30)46-38(52)37(29-13-11-26(2)12-14-29)48-40(54)41(43,44)31-22-32(55-4)24-45-23-31;1-6-28(45)41-29(32(47)43-16-14-34(5,49)15-17-43)22(4)24-12-13-27(26(36)18-24)40-31(46)30(23-10-8-21(3)9-11-23)42-33(48)35(37,38)25-19-39-44(7-2)20-25;1-6-26(44)40-27(32(47)43-15-13-34(36,37)14-16-43)20(3)22-11-12-25(24(35)17-22)39-31(46)28(21-9-7-19(2)8-10-21)41-30(45)23-18-48-42-29(23)33(4,5)38/h6-10,15-16,21-24,26-27,29,36-37H,5,11-14,17-20,25H2,1-4H3,(H,46,52)(H,47,51)(H,48,54);12-13,18-23,29-30,49H,6-11,14-17H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);11-12,17-21,27-28H,6-10,13-16,38H2,1-5H3,(H,39,46)(H,40,44)(H,41,45)/t26?,27-,29?,36+,37-;21?,22-,23?,29+,30-;19?,20-,21?,27+,28-/m000/s1
• InChIKey: QWSIERJZQBUGNK-JFRWWNBISA-N
• XLogP: 14.90
• TPSA: 438.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.48
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide?

The IUPAC name of 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide (CID 160540495) is 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cnn(CC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C(C)(C)N)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1.

What is the InChIKey of 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide?

The InChIKey is QWSIERJZQBUGNK-JFRWWNBISA-N. The full InChI is InChI=1S/C41H51F3N6O5.C35H49F3N6O5.C34H47F3N6O5/c1-5-35(51)47-36(39(53)50-19-17-49(18-20-50)25-28-9-7-6-8-10-28)27(3)30-15-16-34(33(42)21-30)46-38(52)37(29-13-11-26(2)12-14-29)48-40(54)41(43,44)31-22-32(55-4)24-45-23-31;1-6-28(45)41-29(32(47)43-16-14-34(5,49)15-17-43)22(4)24-12-13-27(26(36)18-24)40-31(46)30(23-10-8-21(3)9-11-23)42-33(48)35(37,38)25-19-39-44(7-2)20-25;1-6-26(44)40-27(32(47)43-15-13-34(36,37)14-16-43)20(3)22-11-12-25(24(35)17-22)39-31(46)28(21-9-7-19(2)8-10-21)41-30(45)23-18-48-42-29(23)33(4,5)38/h6-10,15-16,21-24,26-27,29,36-37H,5,11-14,17-20,25H2,1-4H3,(H,46,52)(H,47,51)(H,48,54);12-13,18-23,29-30,49H,6-11,14-17H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);11-12,17-21,27-28H,6-10,13-16,38H2,1-5H3,(H,39,46)(H,40,44)(H,41,45)/t26?,27-,29?,36+,37-;21?,22-,23?,29+,30-;19?,20-,21?,27+,28-/m000/s1.

What are the key properties of 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide?

3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 2132.48 g/mol, XLogP of 14.90, 37 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 160540495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).