(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

C100H113B4ClFN13O34 — CID 159811431

About (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 159811431) has the molecular formula C100H113B4ClFN13O34 and a molecular weight of 2138.76 g/mol. Its IUPAC name is (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 159811431
• Molecular Formula: C100H113B4ClFN13O34
• Molecular Weight: 2138.76 g/mol
• Exact Mass: 2137.76
• IUPAC Name: (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)[C@@H](C)O)C2
• InChI: InChI=1S/C27H30BN3O8.C26H27BClN3O10.C24H26BFN4O7.C23H30BN3O9/c1-3-30-13-14-31(25(34)24(30)33)27(36)29-22(17-9-6-5-7-10-17)21(32)16-19-15-18-11-8-12-20(26(35)38-4-2)23(18)39-28(19)37;1-3-30-8-9-31(24(36)23(30)35)26(39)29-20(15-6-7-16(32)21(34)19(15)28)17(33)11-14-10-13-5-4-12(2)18(25(37)38)22(13)41-27(14)40;1-3-29-7-8-30(23(34)22(29)33)24(35)28-20(19-17(26)11-16(31)12-27-19)18(32)10-15-9-14-6-4-5-13(2)21(14)37-25(15)36;1-4-26-9-10-27(21(31)20(26)30)23(33)25-18(13(3)28)17(29)12-15-11-14-7-6-8-16(22(32)35-5-2)19(14)36-24(15)34/h5-12,19,22,37H,3-4,13-16H2,1-2H3,(H,29,36);4-7,14,20,32,34,40H,3,8-11H2,1-2H3,(H,29,39)(H,37,38);4-6,11-12,15,20,31,36H,3,7-10H2,1-2H3,(H,28,35);6-8,13,15,18,28,34H,4-5,9-12H2,1-3H3,(H,25,33)/t19-,22?;14-,20?;15-,20?;13-,15-,18-/m1111/s1
• InChIKey: NLBOOHCNEQUIGO-RGMBLNQQSA-N
• XLogP: 4.27
• TPSA: 648.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.76
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (CID 159811431) is (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C2.CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)[C@@H](C)O)C2.

What is the InChIKey of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is NLBOOHCNEQUIGO-RGMBLNQQSA-N. The full InChI is InChI=1S/C27H30BN3O8.C26H27BClN3O10.C24H26BFN4O7.C23H30BN3O9/c1-3-30-13-14-31(25(34)24(30)33)27(36)29-22(17-9-6-5-7-10-17)21(32)16-19-15-18-11-8-12-20(26(35)38-4-2)23(18)39-28(19)37;1-3-30-8-9-31(24(36)23(30)35)26(39)29-20(15-6-7-16(32)21(34)19(15)28)17(33)11-14-10-13-5-4-12(2)18(25(37)38)22(13)41-27(14)40;1-3-29-7-8-30(23(34)22(29)33)24(35)28-20(19-17(26)11-16(31)12-27-19)18(32)10-15-9-14-6-4-5-13(2)21(14)37-25(15)36;1-4-26-9-10-27(21(31)20(26)30)23(33)25-18(13(3)28)17(29)12-15-11-14-7-6-8-16(22(32)35-5-2)19(14)36-24(15)34/h5-12,19,22,37H,3-4,13-16H2,1-2H3,(H,29,36);4-7,14,20,32,34,40H,3,8-11H2,1-2H3,(H,29,39)(H,37,38);4-6,11-12,15,20,31,36H,3,7-10H2,1-2H3,(H,28,35);6-8,13,15,18,28,34H,4-5,9-12H2,1-3H3,(H,25,33)/t19-,22?;14-,20?;15-,20?;13-,15-,18-/m1111/s1.

What are the key properties of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 2138.76 g/mol, XLogP of 4.27, 29 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl (3R)-3-[(3R,4R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-phenylpropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-ethyl-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 159811431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).