[(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride

C82H114B3ClF3N5O16-2 — CID 158814854

About [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride

[(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride (PubChem CID 158814854) has the molecular formula C82H114B3ClF3N5O16-2 and a molecular weight of 1550.72 g/mol. Its IUPAC name is [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride.

Molecular Properties

• Compound Name: [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride
• PubChem CID: 158814854
• Molecular Formula: C82H114B3ClF3N5O16-2
• Molecular Weight: 1550.72 g/mol
• Exact Mass: 1549.82
• IUPAC Name: [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride
• SMILES: CC(=O)C(N)Cc1ccccc1.CC(=O)NC(Cc1ccccc1)C(=O)CC(CC1CC1)B(O)O.CC(=O)NC(Cc1ccccc1)C(=O)CC(CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(=O)NC(Cc1ccccc1)C(=O)O.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(C)[C@H]1C2.O=C([O-])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C27H38BNO4.C17H24BNO4.C15H26BNO2.C11H13NO3.C10H13NO.C2HF3O2.ClH/c1-17(30)29-22(13-18-8-6-5-7-9-18)23(31)16-21(12-19-10-11-19)28-32-25-15-20-14-24(26(20,2)3)27(25,4)33-28;1-12(20)19-16(10-13-5-3-2-4-6-13)17(21)11-15(18(22)23)9-14-7-8-14;1-14(2)10-7-11(14)15(3)12(8-10)18-16(19-15)13(17)6-9-4-5-9;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-8(12)10(11)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7;/h5-9,19-22,24-25H,10-16H2,1-4H3,(H,29,30);2-6,14-16,22-23H,7-11H2,1H3,(H,19,20);9-13H,4-8,17H2,1-3H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15);2-6,10H,7,11H2,1H3;(H,6,7);1H/p-2/t20-,21?,22?,24-,25+,27-;;10-,11-,12+,13-,15-;;;;/m0.0..../s1
• InChIKey: CGNDKNPMIRNYQW-RMJQMPEMSA-L
• XLogP: 6.58
• TPSA: 345.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.72
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride?

The IUPAC name of [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride (CID 158814854) is [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride.

What is the SMILES notation for [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride?

The canonical SMILES for [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride is CC(=O)C(N)Cc1ccccc1.CC(=O)NC(Cc1ccccc1)C(=O)CC(CC1CC1)B(O)O.CC(=O)NC(Cc1ccccc1)C(=O)CC(CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(=O)NC(Cc1ccccc1)C(=O)O.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(C)[C@H]1C2.O=C([O-])C(F)(F)F.[Cl-].

What is the InChIKey of [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride?

The InChIKey is CGNDKNPMIRNYQW-RMJQMPEMSA-L. The full InChI is InChI=1S/C27H38BNO4.C17H24BNO4.C15H26BNO2.C11H13NO3.C10H13NO.C2HF3O2.ClH/c1-17(30)29-22(13-18-8-6-5-7-9-18)23(31)16-21(12-19-10-11-19)28-32-25-15-20-14-24(26(20,2)3)27(25,4)33-28;1-12(20)19-16(10-13-5-3-2-4-6-13)17(21)11-15(18(22)23)9-14-7-8-14;1-14(2)10-7-11(14)15(3)12(8-10)18-16(19-15)13(17)6-9-4-5-9;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-8(12)10(11)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7;/h5-9,19-22,24-25H,10-16H2,1-4H3,(H,29,30);2-6,14-16,22-23H,7-11H2,1H3,(H,19,20);9-13H,4-8,17H2,1-3H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15);2-6,10H,7,11H2,1H3;(H,6,7);1H/p-2/t20-,21?,22?,24-,25+,27-;;10-,11-,12+,13-,15-;;;;/m0.0..../s1.

What are the key properties of [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride?

[(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride has a molecular weight of 1550.72 g/mol, XLogP of 6.58, 28 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride is sourced from PubChem (CID 158814854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).