(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C26H28BN5O10 — CID 156746354

About (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746354) has the molecular formula C26H28BN5O10 and a molecular weight of 581.35 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746354
• Molecular Formula: C26H28BN5O10
• Molecular Weight: 581.35 g/mol
• Exact Mass: 581.19
• IUPAC Name: (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2)C(=O)C1=O
• InChI: InChI=1S/C26H28BN5O10/c28-9-2-10-31-11-12-32(23(35)22(31)34)26(40)30-19(14-5-7-15(8-6-14)24(36)37)21(33)29-18-13-16-3-1-4-17(25(38)39)20(16)42-27(18)41/h1,3-8,18-19,41H,2,9-13,28H2,(H,29,33)(H,30,40)(H,36,37)(H,38,39)/t18-,19?/m0/s1
• InChIKey: LWWQRRRSUVIOQT-OYKVQYDMSA-N
• XLogP: -1.01
• TPSA: 228.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.35
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
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-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746354) is (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is LWWQRRRSUVIOQT-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H28BN5O10/c28-9-2-10-31-11-12-32(23(35)22(31)34)26(40)30-19(14-5-7-15(8-6-14)24(36)37)21(33)29-18-13-16-3-1-4-17(25(38)39)20(16)42-27(18)41/h1,3-8,18-19,41H,2,9-13,28H2,(H,29,33)(H,30,40)(H,36,37)(H,38,39)/t18-,19?/m0/s1.

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

(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 581.35 g/mol, XLogP of -1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-carboxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).