(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C45H52B3N9O17S4 — CID 162089883

About (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 162089883) has the molecular formula C45H52B3N9O17S4 and a molecular weight of 1151.66 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 162089883
• Molecular Formula: C45H52B3N9O17S4
• Molecular Weight: 1151.66 g/mol
• Exact Mass: 1151.26
• IUPAC Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCCCn1cnc(S[C@H]2Cc3ccc(OC)c(C(=O)O)c3OB2O)n1.CCCn1cnnc1S[C@H]1Cc2ccc(OC)c(C(=O)O)c2OB1O.COc1c(C)cc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2.O=C=O
• InChI: InChI=1S/C16H20BN3O5S.C15H18BN3O5S.C13H14BN3O5S2.CO2/c1-3-4-7-20-9-18-16(19-20)26-12-8-10-5-6-11(24-2)13(15(21)22)14(10)25-17(12)23;1-3-6-19-8-17-18-15(19)25-11-7-9-4-5-10(23-2)12(14(20)21)13(9)24-16(11)22;1-5-3-6-4-7(23-13-17-16-12(15)24-13)14(20)22-10(6)8(11(18)19)9(5)21-2;2-1-3/h5-6,9,12,23H,3-4,7-8H2,1-2H3,(H,21,22);4-5,8,11,22H,3,6-7H2,1-2H3,(H,20,21);3,7,20H,4H2,1-2H3,(H2,15,16)(H,18,19);/t12-;11-;7-;/m000./s1
• InChIKey: ZDLPYWNZJJWXOA-QYVVZMPSSA-N
• XLogP: 4.08
• TPSA: 375.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 162089883) is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCCCn1cnc(S[C@H]2Cc3ccc(OC)c(C(=O)O)c3OB2O)n1.CCCn1cnnc1S[C@H]1Cc2ccc(OC)c(C(=O)O)c2OB1O.COc1c(C)cc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2.O=C=O.

What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is ZDLPYWNZJJWXOA-QYVVZMPSSA-N. The full InChI is InChI=1S/C16H20BN3O5S.C15H18BN3O5S.C13H14BN3O5S2.CO2/c1-3-4-7-20-9-18-16(19-20)26-12-8-10-5-6-11(24-2)13(15(21)22)14(10)25-17(12)23;1-3-6-19-8-17-18-15(19)25-11-7-9-4-5-10(23-2)12(14(20)21)13(9)24-16(11)22;1-5-3-6-4-7(23-13-17-16-12(15)24-13)14(20)22-10(6)8(11(18)19)9(5)21-2;2-1-3/h5-6,9,12,23H,3-4,7-8H2,1-2H3,(H,21,22);4-5,8,11,22H,3,6-7H2,1-2H3,(H,20,21);3,7,20H,4H2,1-2H3,(H2,15,16)(H,18,19);/t12-;11-;7-;/m000./s1.

What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 1151.66 g/mol, XLogP of 4.08, 17 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 162089883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).