(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C27H30BN3O10 — CID 159085470

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159085470) has the molecular formula C27H30BN3O10 and a molecular weight of 567.36 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 159085470
• Molecular Formula: C27H30BN3O10
• Molecular Weight: 567.36 g/mol
• Exact Mass: 567.20
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(C)c(O)c(OC)c2)C(=O)C1=O
• InChI: InChI=1S/C27H30BN3O10/c1-4-30-8-9-31(25(35)24(30)34)27(38)29-21(16-10-14(2)22(33)20(12-16)40-3)19(32)13-17-11-15-6-5-7-18(26(36)37)23(15)41-28(17)39/h5-7,10,12,17,21,33,39H,4,8-9,11,13H2,1-3H3,(H,29,38)(H,36,37)/t17-,21?/m1/s1
• InChIKey: KBJWQMRAGRKYQO-OQHSHRKDSA-N
• XLogP: 1.29
• TPSA: 183.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159085470) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(C)c(O)c(OC)c2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is KBJWQMRAGRKYQO-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H30BN3O10/c1-4-30-8-9-31(25(35)24(30)34)27(38)29-21(16-10-14(2)22(33)20(12-16)40-3)19(32)13-17-11-15-6-5-7-18(26(36)37)23(15)41-28(17)39/h5-7,10,12,17,21,33,39H,4,8-9,11,13H2,1-3H3,(H,29,38)(H,36,37)/t17-,21?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 567.36 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159085470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).