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

C27H29BN4O11 — CID 161357311

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

(3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161357311) has the molecular formula C27H29BN4O11 and a molecular weight of 596.36 g/mol. Its IUPAC name is (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161357311
• Molecular Formula: C27H29BN4O11
• Molecular Weight: 596.36 g/mol
• Exact Mass: 596.19
• IUPAC Name: (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@H](CCC(=O)c2ccc(O)c(O)c2)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
• InChI: InChI=1S/C27H29BN4O11/c1-2-31-10-11-32(25(38)24(31)37)27(41)29-17(7-9-18(33)14-6-8-19(34)20(35)12-14)23(36)30-21-13-15-4-3-5-16(26(39)40)22(15)43-28(21)42/h3-6,8,12,17,21,34-35,42H,2,7,9-11,13H2,1H3,(H,29,41)(H,30,36)(H,39,40)/t17-,21+/m1/s1
• InChIKey: VOSBWTYJXQWIKL-UTKZUKDTSA-N
• XLogP: -0.33
• TPSA: 223.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.36
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161357311) is (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@H](CCC(=O)c2ccc(O)c(O)c2)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.

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

The InChIKey is VOSBWTYJXQWIKL-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H29BN4O11/c1-2-31-10-11-32(25(38)24(31)37)27(41)29-17(7-9-18(33)14-6-8-19(34)20(35)12-14)23(36)30-21-13-15-4-3-5-16(26(39)40)22(15)43-28(21)42/h3-6,8,12,17,21,34-35,42H,2,7,9-11,13H2,1H3,(H,29,41)(H,30,36)(H,39,40)/t17-,21+/m1/s1.

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

(3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 596.36 g/mol, XLogP of -0.33, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-5-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161357311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).