(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H26BFN4O10 — CID 156746340

IUPAC(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(O)C1=O
InChIInChI=1S/C25H26BFN4O10/c1-2-30-8-9-31(22(34)21(30)33)25(39)29-18(12-6-7-14(23(35)36)16(27)10-12)20(32)28-17-11-13-4-3-5-15(24(37)38)19(13)41-26(17)40/h3-7,10,17-18,22,34,40H,2,8-9,11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t17-,18+,22?/m0/s1
InChIKeyLMWAPWGQSILFPC-WQFBUZOZSA-N
MW572.31 g/mol
LogP-0.41
Rot. Bonds7

About (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746340) has the molecular formula C25H26BFN4O10 and a molecular weight of 572.31 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746340
Molecular FormulaC25H26BFN4O10
Molecular Weight572.31 g/mol
Exact Mass572.17
IUPAC Name(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(O)C1=O
InChIInChI=1S/C25H26BFN4O10/c1-2-30-8-9-31(22(34)21(30)33)25(39)29-18(12-6-7-14(23(35)36)16(27)10-12)20(32)28-17-11-13-4-3-5-15(24(37)38)19(13)41-26(17)40/h3-7,10,17-18,22,34,40H,2,8-9,11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t17-,18+,22?/m0/s1
InChIKeyLMWAPWGQSILFPC-WQFBUZOZSA-N
XLogP-0.41
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746340) is (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(O)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LMWAPWGQSILFPC-WQFBUZOZSA-N. The full InChI is InChI=1S/C25H26BFN4O10/c1-2-30-8-9-31(22(34)21(30)33)25(39)29-18(12-6-7-14(23(35)36)16(27)10-12)20(32)28-17-11-13-4-3-5-15(24(37)38)19(13)41-26(17)40/h3-7,10,17-18,22,34,40H,2,8-9,11H2,1H3,(H,28,32)(H,29,39)(H,35,36)(H,37,38)/t17-,18+,22?/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 572.31 g/mol, XLogP of -0.41, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-(4-carboxy-3-fluorophenyl)-2-[(4-ethyl-2-hydroxy-3-oxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).