(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C27H29BClN3O10 — CID 161328239

About (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161328239) has the molecular formula C27H29BClN3O10 and a molecular weight of 601.81 g/mol. Its IUPAC name is (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161328239
• Molecular Formula: C27H29BClN3O10
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.16
• IUPAC Name: (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
• InChI: InChI=1S/C27H29BClN3O10/c1-3-8-31-9-10-32(25(37)24(31)36)27(40)30-21(16-6-7-17(33)22(35)20(16)29)18(34)12-15-11-14-5-4-13(2)19(26(38)39)23(14)42-28(15)41/h4-7,15,21,33,35,41H,3,8-12H2,1-2H3,(H,30,40)(H,38,39)/t15-,21?/m1/s1
• InChIKey: ZCIHYQHEECZVQO-RBFZIWAESA-N
• XLogP: 2.03
• TPSA: 194.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161328239) is (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is ZCIHYQHEECZVQO-RBFZIWAESA-N. The full InChI is InChI=1S/C27H29BClN3O10/c1-3-8-31-9-10-32(25(37)24(31)36)27(40)30-21(16-6-7-17(33)22(35)20(16)29)18(34)12-15-11-14-5-4-13(2)19(26(38)39)23(14)42-28(15)41/h4-7,15,21,33,35,41H,3,8-12H2,1-2H3,(H,30,40)(H,38,39)/t15-,21?/m1/s1.

What are the key properties of (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 601.81 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(2-chloro-3,4-dihydroxyphenyl)-3-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161328239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).