3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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

C33H33BClFN5O13P — CID 174228734

IUPAC3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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
SMILESO=C(O)c1c(F)ccc2c1OB(O)C(NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)c(O)c(Cl)c4)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C33H33BClFN5O13P/c35-21-13-18(14-23(42)27(21)43)30(45)39-9-7-19(8-10-39)40-11-12-41(33(40)49)32(48)38-26(16-1-4-20(5-2-16)55(51,52)53)29(44)37-24-15-17-3-6-22(36)25(31(46)47)28(17)54-34(24)50/h1-6,13-14,19,24,26,42-43,50H,7-12,15H2,(H,37,44)(H,38,48)(H,46,47)(H2,51,52,53)
InChIKeyQMMACKJMTGSSGT-UHFFFAOYSA-N
MW803.89 g/mol
LogP1.32
Rot. Bonds8

About 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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

3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 174228734) has the molecular formula C33H33BClFN5O13P and a molecular weight of 803.89 g/mol. Its IUPAC name is 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 Name3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 CID174228734
Molecular FormulaC33H33BClFN5O13P
Molecular Weight803.89 g/mol
Exact Mass803.16
IUPAC Name3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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
SMILESO=C(O)c1c(F)ccc2c1OB(O)C(NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)c(O)c(Cl)c4)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C33H33BClFN5O13P/c35-21-13-18(14-23(42)27(21)43)30(45)39-9-7-19(8-10-39)40-11-12-41(33(40)49)32(48)38-26(16-1-4-20(5-2-16)55(51,52)53)29(44)37-24-15-17-3-6-22(36)25(31(46)47)28(17)54-34(24)50/h1-6,13-14,19,24,26,42-43,50H,7-12,15H2,(H,37,44)(H,38,48)(H,46,47)(H2,51,52,53)
InChIKeyQMMACKJMTGSSGT-UHFFFAOYSA-N
XLogP1.32
TPSA266.81 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 51.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 174228734) is 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 O=C(O)c1c(F)ccc2c1OB(O)C(NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)c(O)c(Cl)c4)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2.
What is the InChIKey of 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 QMMACKJMTGSSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BClFN5O13P/c35-21-13-18(14-23(42)27(21)43)30(45)39-9-7-19(8-10-39)40-11-12-41(33(40)49)32(48)38-26(16-1-4-20(5-2-16)55(51,52)53)29(44)37-24-15-17-3-6-22(36)25(31(46)47)28(17)54-34(24)50/h1-6,13-14,19,24,26,42-43,50H,7-12,15H2,(H,37,44)(H,38,48)(H,46,47)(H2,51,52,53).
What are the key properties of 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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?
3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 803.89 g/mol, XLogP of 1.32, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-[1-(3-chloro-4,5-dihydroxybenzoyl)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 174228734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).