(3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H27BN5O10+ — CID 151989410

About (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151989410) has the molecular formula C25H27BN5O10+ and a molecular weight of 568.33 g/mol. Its IUPAC name is (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 151989410
• Molecular Formula: C25H27BN5O10+
• Molecular Weight: 568.33 g/mol
• Exact Mass: 568.18
• IUPAC Name: (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc[n+](CC(=O)O)c2)C(=O)C1=O
• InChI: InChI=1S/C25H26BN5O10/c1-2-30-9-10-31(23(36)22(30)35)25(39)28-19(15-6-4-8-29(12-15)13-18(32)33)21(34)27-17-11-14-5-3-7-16(24(37)38)20(14)41-26(17)40/h3-8,12,17,19,40H,2,9-11,13H2,1H3,(H3-,27,28,32,33,34,37,38,39)/p+1/t17-,19?/m0/s1
• InChIKey: UEIWTSCLVMLBKQ-KKFHFHRHSA-O
• XLogP: -1.66
• TPSA: 206.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.33
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151989410) is (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc[n+](CC(=O)O)c2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UEIWTSCLVMLBKQ-KKFHFHRHSA-O. The full InChI is InChI=1S/C25H26BN5O10/c1-2-30-9-10-31(23(36)22(30)35)25(39)28-19(15-6-4-8-29(12-15)13-18(32)33)21(34)27-17-11-14-5-3-7-16(24(37)38)20(14)41-26(17)40/h3-8,12,17,19,40H,2,9-11,13H2,1H3,(H3-,27,28,32,33,34,37,38,39)/p+1/t17-,19?/m0/s1.

What are the key properties of (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 568.33 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151989410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).