(3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C34H36BFN5O13P — CID 166142141

About (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142141) has the molecular formula C34H36BFN5O13P and a molecular weight of 783.47 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142141
• Molecular Formula: C34H36BFN5O13P
• Molecular Weight: 783.47 g/mol
• Exact Mass: 783.21
• IUPAC Name: (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Cc1cc(C(=O)N2CCC(N3CCN(C(=O)N[C@@H](C(=O)N[C@H]4Cc5ccc(F)c(C(=O)O)c5OB4O)c4ccc(P(=O)(O)O)cc4)C3=O)CC2)cc(O)c1O
• InChI: InChI=1S/C34H36BFN5O13P/c1-17-14-20(15-24(42)28(17)43)31(45)39-10-8-21(9-11-39)40-12-13-41(34(40)49)33(48)38-27(18-2-5-22(6-3-18)55(51,52)53)30(44)37-25-16-19-4-7-23(36)26(32(46)47)29(19)54-35(25)50/h2-7,14-15,21,25,27,42-43,50H,8-13,16H2,1H3,(H,37,44)(H,38,48)(H,46,47)(H2,51,52,53)/t25-,27+/m0/s1
• InChIKey: QTVNIXXYWAGONF-AHKZPQOWSA-N
• XLogP: 0.98
• TPSA: 266.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.47
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	8
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142141) is (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1cc(C(=O)N2CCC(N3CCN(C(=O)N[C@@H](C(=O)N[C@H]4Cc5ccc(F)c(C(=O)O)c5OB4O)c4ccc(P(=O)(O)O)cc4)C3=O)CC2)cc(O)c1O.

What is the InChIKey of (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is QTVNIXXYWAGONF-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H36BFN5O13P/c1-17-14-20(15-24(42)28(17)43)31(45)39-10-8-21(9-11-39)40-12-13-41(34(40)49)33(48)38-27(18-2-5-22(6-3-18)55(51,52)53)30(44)37-25-16-19-4-7-23(36)26(32(46)47)29(19)54-35(25)50/h2-7,14-15,21,25,27,42-43,50H,8-13,16H2,1H3,(H,37,44)(H,38,48)(H,46,47)(H2,51,52,53)/t25-,27+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 783.47 g/mol, XLogP of 0.98, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[3-[1-(3,4-dihydroxy-5-methylbenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).