(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C94H183B6N21O31 — CID 164949485

About (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 164949485) has the molecular formula C94H183B6N21O31 and a molecular weight of 2168.49 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 164949485
• Molecular Formula: C94H183B6N21O31
• Molecular Weight: 2168.49 g/mol
• Exact Mass: 2168.39
• IUPAC Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.NCCCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@@H](CO)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@H](C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H32BN3O5.C16H28BN5O5.C16H33BN4O5.2C16H32BN3O5.C13H26BN3O6/c19-14(12-3-1-2-4-12)15(22)21-10-13-6-5-11(7-8-18(25)26)9-17(13,20)16(23)24;18-13(5-12-8-20-9-22-12)14(23)21-7-11-2-1-10(3-4-17(26)27)6-16(11,19)15(24)25;18-8-2-1-3-13(19)14(22)21-10-12-5-4-11(6-7-17(25)26)9-16(12,20)15(23)24;1-15(2,3)12(18)13(21)20-9-11-5-4-10(6-7-17(24)25)8-16(11,19)14(22)23;1-3-10(2)13(18)14(21)20-9-12-5-4-11(6-7-17(24)25)8-16(12,19)15(22)23;15-10(7-18)11(19)17-6-9-2-1-8(3-4-14(22)23)5-13(9,16)12(20)21/h11-14,25-26H,1-10,19-20H2,(H,21,22)(H,23,24);8-11,13,26-27H,1-7,18-19H2,(H,20,22)(H,21,23)(H,24,25);11-13,25-26H,1-10,18-20H2,(H,21,22)(H,23,24);10-12,24-25H,4-9,18-19H2,1-3H3,(H,20,21)(H,22,23);10-13,24-25H,3-9,18-19H2,1-2H3,(H,20,21)(H,22,23);8-10,18,22-23H,1-7,15-16H2,(H,17,19)(H,20,21)/t11-,13-,14-,17+;10-,11-,13-,16+;11-,12-,13-,16+;10-,11-,12+,16+;10-,11-,12-,13-,16+;8-,9-,10-,13+/m000000/s1
• InChIKey: AIFPYPFIBFPDII-HUAPBMPFSA-N
• XLogP: -6.68
• TPSA: 1028.33 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.49
LogP ≤ 5	-6.68
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	39

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 (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 164949485) is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.NCCCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@@H](CO)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.N[C@H](C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)C1CCCC1.

What is the InChIKey of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is AIFPYPFIBFPDII-HUAPBMPFSA-N. The full InChI is InChI=1S/C17H32BN3O5.C16H28BN5O5.C16H33BN4O5.2C16H32BN3O5.C13H26BN3O6/c19-14(12-3-1-2-4-12)15(22)21-10-13-6-5-11(7-8-18(25)26)9-17(13,20)16(23)24;18-13(5-12-8-20-9-22-12)14(23)21-7-11-2-1-10(3-4-17(26)27)6-16(11,19)15(24)25;18-8-2-1-3-13(19)14(22)21-10-12-5-4-11(6-7-17(25)26)9-16(12,20)15(23)24;1-15(2,3)12(18)13(21)20-9-11-5-4-10(6-7-17(24)25)8-16(11,19)14(22)23;1-3-10(2)13(18)14(21)20-9-12-5-4-11(6-7-17(24)25)8-16(12,19)15(22)23;15-10(7-18)11(19)17-6-9-2-1-8(3-4-14(22)23)5-13(9,16)12(20)21/h11-14,25-26H,1-10,19-20H2,(H,21,22)(H,23,24);8-11,13,26-27H,1-7,18-19H2,(H,20,22)(H,21,23)(H,24,25);11-13,25-26H,1-10,18-20H2,(H,21,22)(H,23,24);10-12,24-25H,4-9,18-19H2,1-3H3,(H,20,21)(H,22,23);10-13,24-25H,3-9,18-19H2,1-2H3,(H,20,21)(H,22,23);8-10,18,22-23H,1-7,15-16H2,(H,17,19)(H,20,21)/t11-,13-,14-,17+;10-,11-,13-,16+;11-,12-,13-,16+;10-,11-,12+,16+;10-,11-,12-,13-,16+;8-,9-,10-,13+/m000000/s1.

What are the key properties of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 2168.49 g/mol, XLogP of -6.68, 52 rotatable bonds, 39 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164949485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).