(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H24BFN4O10 — CID 156746477

IUPAC(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2)C(=O)C1=O
InChIInChI=1S/C25H24BFN4O10/c1-2-30-9-10-31(22(34)21(30)33)25(39)29-18(12-3-5-13(6-4-12)23(35)36)20(32)28-16-11-14-7-8-15(27)17(24(37)38)19(14)41-26(16)40/h3-8,16,18,40H,2,9-11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t16-,18?/m0/s1
InChIKeyBSIDXORSYKAVAY-ATNAJCNCSA-N
MW570.30 g/mol
LogP-0.20
Rot. Bonds7

About (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746477) has the molecular formula C25H24BFN4O10 and a molecular weight of 570.30 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746477
Molecular FormulaC25H24BFN4O10
Molecular Weight570.30 g/mol
Exact Mass570.16
IUPAC Name(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2)C(=O)C1=O
InChIInChI=1S/C25H24BFN4O10/c1-2-30-9-10-31(22(34)21(30)33)25(39)29-18(12-3-5-13(6-4-12)23(35)36)20(32)28-16-11-14-7-8-15(27)17(24(37)38)19(14)41-26(16)40/h3-8,16,18,40H,2,9-11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t16-,18?/m0/s1
InChIKeyBSIDXORSYKAVAY-ATNAJCNCSA-N
XLogP-0.20
TPSA202.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746477) is (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is BSIDXORSYKAVAY-ATNAJCNCSA-N. The full InChI is InChI=1S/C25H24BFN4O10/c1-2-30-9-10-31(22(34)21(30)33)25(39)29-18(12-3-5-13(6-4-12)23(35)36)20(32)28-16-11-14-7-8-15(27)17(24(37)38)19(14)41-26(16)40/h3-8,16,18,40H,2,9-11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 570.30 g/mol, XLogP of -0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).