(2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid

C110H169B5F6N10O18 — CID 163673859

About (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid

(2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid (PubChem CID 163673859) has the molecular formula C110H169B5F6N10O18 and a molecular weight of 2087.66 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
• PubChem CID: 163673859
• Molecular Formula: C110H169B5F6N10O18
• Molecular Weight: 2087.66 g/mol
• Exact Mass: 2087.30
• IUPAC Name: (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
• SMILES: CC(=O)[C@@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1.CC(=O)[C@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1.CN[C@@](CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3ccccc32)CC1.CN[C@](CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3ccccc32)CC1.Cc1ccc2c(c1)C(N1CCC([C@@](N)(CCCCB(O)O)C(=O)O)CC1)CCC2
• InChI: InChI=1S/2C22H32BF3N2O3.3C22H35BN2O4/c2*1-15(29)21(27,10-2-3-11-23(30)31)17-8-12-28(13-9-17)20-7-5-16-4-6-18(14-19(16)20)22(24,25)26;2*1-24-22(21(26)27,13-4-5-14-23(28)29)18-11-15-25(16-12-18)20-10-6-8-17-7-2-3-9-19(17)20;1-16-7-8-17-5-4-6-20(19(17)15-16)25-13-9-18(10-14-25)22(24,21(26)27)11-2-3-12-23(28)29/h2*4,6,14,17,20,30-31H,2-3,5,7-13,27H2,1H3;2*2-3,7,9,18,20,24,28-29H,4-6,8,10-16H2,1H3,(H,26,27);7-8,15,18,20,28-29H,2-6,9-14,24H2,1H3,(H,26,27)/t2*20?,21-;3*20?,22-/m10100/s1
• InChIKey: JEXYCONYBXZIBE-MMIBHCABSA-N
• XLogP: 14.10
• TPSA: 466.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.66
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid (CID 163673859) is (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid is CC(=O)[C@@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1.CC(=O)[C@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1.CN[C@@](CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3ccccc32)CC1.CN[C@](CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3ccccc32)CC1.Cc1ccc2c(c1)C(N1CCC([C@@](N)(CCCCB(O)O)C(=O)O)CC1)CCC2.

What is the InChIKey of (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?

The InChIKey is JEXYCONYBXZIBE-MMIBHCABSA-N. The full InChI is InChI=1S/2C22H32BF3N2O3.3C22H35BN2O4/c2*1-15(29)21(27,10-2-3-11-23(30)31)17-8-12-28(13-9-17)20-7-5-16-4-6-18(14-19(16)20)22(24,25)26;2*1-24-22(21(26)27,13-4-5-14-23(28)29)18-11-15-25(16-12-18)20-10-6-8-17-7-2-3-9-19(17)20;1-16-7-8-17-5-4-6-20(19(17)15-16)25-13-9-18(10-14-25)22(24,21(26)27)11-2-3-12-23(28)29/h2*4,6,14,17,20,30-31H,2-3,5,7-13,27H2,1H3;2*2-3,7,9,18,20,24,28-29H,4-6,8,10-16H2,1H3,(H,26,27);7-8,15,18,20,28-29H,2-6,9-14,24H2,1H3,(H,26,27)/t2*20?,21-;3*20?,22-/m10100/s1.

What are the key properties of (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?

(2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid has a molecular weight of 2087.66 g/mol, XLogP of 14.10, 42 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 163673859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).