(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H28BN5O8S — CID 148909513

About (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 148909513) has the molecular formula C24H28BN5O8S and a molecular weight of 557.39 g/mol. Its IUPAC name is (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 148909513
• Molecular Formula: C24H28BN5O8S
• Molecular Weight: 557.39 g/mol
• Exact Mass: 557.18
• IUPAC Name: (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC(C)CN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
• InChI: InChI=1S/C24H28BN5O8S/c1-12(2)10-29-6-7-30(21(33)20(29)32)24(36)28-18(16-11-39-23(26)27-16)17(31)9-14-8-13-4-3-5-15(22(34)35)19(13)38-25(14)37/h3-5,11-12,14,18,37H,6-10H2,1-2H3,(H2,26,27)(H,28,36)(H,34,35)/t14-,18?/m1/s1
• InChIKey: PIIVGDPHPZEPDV-IKJXHCRLSA-N
• XLogP: 0.95
• TPSA: 192.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 148909513) is (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)CN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is PIIVGDPHPZEPDV-IKJXHCRLSA-N. The full InChI is InChI=1S/C24H28BN5O8S/c1-12(2)10-29-6-7-30(21(33)20(29)32)24(36)28-18(16-11-39-23(26)27-16)17(31)9-14-8-13-4-3-5-15(22(34)35)19(13)38-25(14)37/h3-5,11-12,14,18,37H,6-10H2,1-2H3,(H2,26,27)(H,28,36)(H,34,35)/t14-,18?/m1/s1.

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

(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 557.39 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 148909513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).