(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C30H30BF2N7O9 — CID 166142416

IUPAC(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1c(C(NC(=O)N2CCN(CCNC(=O)c3cccnc3)C2=O)/C(N)=N/[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc(F)c(O)c1O
InChIInChI=1S/C30H30BF2N7O9/c1-14-17(12-19(33)24(42)23(14)41)22(26(34)37-20-11-15-4-5-18(32)21(28(44)45)25(15)49-31(20)48)38-29(46)40-10-9-39(30(40)47)8-7-36-27(43)16-3-2-6-35-13-16/h2-6,12-13,20,22,41-42,48H,7-11H2,1H3,(H2,34,37)(H,36,43)(H,38,46)(H,44,45)/t20-,22?/m0/s1
InChIKeyKEHOHCIZMGDLIZ-AIBWNMTMSA-N
MW681.42 g/mol
LogP1.08
Rot. Bonds9

About (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142416) has the molecular formula C30H30BF2N7O9 and a molecular weight of 681.42 g/mol. Its IUPAC name is (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142416
Molecular FormulaC30H30BF2N7O9
Molecular Weight681.42 g/mol
Exact Mass681.22
IUPAC Name(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1c(C(NC(=O)N2CCN(CCNC(=O)c3cccnc3)C2=O)/C(N)=N/[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc(F)c(O)c1O
InChIInChI=1S/C30H30BF2N7O9/c1-14-17(12-19(33)24(42)23(14)41)22(26(34)37-20-11-15-4-5-18(32)21(28(44)45)25(15)49-31(20)48)38-29(46)40-10-9-39(30(40)47)8-7-36-27(43)16-3-2-6-35-13-16/h2-6,12-13,20,22,41-42,48H,7-11H2,1H3,(H2,34,37)(H,36,43)(H,38,46)(H,44,45)/t20-,22?/m0/s1
InChIKeyKEHOHCIZMGDLIZ-AIBWNMTMSA-N
XLogP1.08
TPSA240.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.42
LogP ≤ 51.08
H-Bond Donors ≤ 57
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142416) is (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1c(C(NC(=O)N2CCN(CCNC(=O)c3cccnc3)C2=O)/C(N)=N/[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc(F)c(O)c1O.
What is the InChIKey of (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KEHOHCIZMGDLIZ-AIBWNMTMSA-N. The full InChI is InChI=1S/C30H30BF2N7O9/c1-14-17(12-19(33)24(42)23(14)41)22(26(34)37-20-11-15-4-5-18(32)21(28(44)45)25(15)49-31(20)48)38-29(46)40-10-9-39(30(40)47)8-7-36-27(43)16-3-2-6-35-13-16/h2-6,12-13,20,22,41-42,48H,7-11H2,1H3,(H2,34,37)(H,36,43)(H,38,46)(H,44,45)/t20-,22?/m0/s1.
What are the key properties of (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 681.42 g/mol, XLogP of 1.08, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(Z)-[1-amino-2-(5-fluoro-3,4-dihydroxy-2-methylphenyl)-2-[[2-oxo-3-[2-(pyridine-3-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]ethylidene]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).