(1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate

C51H75B2F3N5O13S2- — CID 159556793

About (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate

(1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate (PubChem CID 159556793) has the molecular formula C51H75B2F3N5O13S2- and a molecular weight of 1108.93 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 159556793
• Molecular Formula: C51H75B2F3N5O13S2-
• Molecular Weight: 1108.93 g/mol
• Exact Mass: 1108.49
• IUPAC Name: (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate
• SMILES: CC1(C)[C@@H]2C[C@H]3OB(C(CC(=O)C(Cc4ccccc4)NS(C)(=O)=O)CC4CC4)O[C@@]3(N)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(N)[C@H]1C2.CS(=O)(=O)NC(Cc1ccccc1)C(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H37BN2O5S.C14H25BN2O2.C10H13NO4S.C2HF3O2/c1-24(2)18-13-22(24)25(27)23(14-18)32-26(33-25)19(11-17-9-10-17)15-21(29)20(28-34(3,30)31)12-16-7-5-4-6-8-16;1-13(2)9-6-10(13)14(17)11(7-9)18-15(19-14)12(16)5-8-3-4-8;1-16(14,15)11-9(10(12)13)7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h4-8,17-20,22-23,28H,9-15,27H2,1-3H3;8-12H,3-7,16-17H2,1-2H3;2-6,9,11H,7H2,1H3,(H,12,13);(H,6,7)/p-1/t18-,19?,20?,22-,23+,25-;9-,10-,11+,12-,14-;;/m00../s1
• InChIKey: UNCQNDJDLPFZNB-LWKKFGJLSA-M
• XLogP: 3.71
• TPSA: 301.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.93
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate (CID 159556793) is (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate is CC1(C)[C@@H]2C[C@H]3OB(C(CC(=O)C(Cc4ccccc4)NS(C)(=O)=O)CC4CC4)O[C@@]3(N)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(N)[C@H]1C2.CS(=O)(=O)NC(Cc1ccccc1)C(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is UNCQNDJDLPFZNB-LWKKFGJLSA-M. The full InChI is InChI=1S/C25H37BN2O5S.C14H25BN2O2.C10H13NO4S.C2HF3O2/c1-24(2)18-13-22(24)25(27)23(14-18)32-26(33-25)19(11-17-9-10-17)15-21(29)20(28-34(3,30)31)12-16-7-5-4-6-8-16;1-13(2)9-6-10(13)14(17)11(7-9)18-15(19-14)12(16)5-8-3-4-8;1-16(14,15)11-9(10(12)13)7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h4-8,17-20,22-23,28H,9-15,27H2,1-3H3;8-12H,3-7,16-17H2,1-2H3;2-6,9,11H,7H2,1H3,(H,12,13);(H,6,7)/p-1/t18-,19?,20?,22-,23+,25-;9-,10-,11+,12-,14-;;/m00../s1.

What are the key properties of (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate?

(1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 1108.93 g/mol, XLogP of 3.71, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 159556793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).