(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H25BClN3O10 — CID 159378085

IUPAC(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(O)c(O)cc2Cl)C(=O)C1=O
InChIInChI=1S/C25H25BClN3O10/c1-2-29-6-7-30(23(35)22(29)34)25(38)28-20(15-10-17(31)18(32)11-16(15)27)19(33)9-13-8-12-4-3-5-14(24(36)37)21(12)40-26(13)39/h3-5,10-11,13,20,31-32,39H,2,6-9H2,1H3,(H,28,38)(H,36,37)/t13-,20?/m1/s1
InChIKeyLKOKUNHLTOWLLJ-CRIUFTBBSA-N
MW573.75 g/mol
LogP1.34
Rot. Bonds7

About (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159378085) has the molecular formula C25H25BClN3O10 and a molecular weight of 573.75 g/mol. Its IUPAC name is (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID159378085
Molecular FormulaC25H25BClN3O10
Molecular Weight573.75 g/mol
Exact Mass573.13
IUPAC Name(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(O)c(O)cc2Cl)C(=O)C1=O
InChIInChI=1S/C25H25BClN3O10/c1-2-29-6-7-30(23(35)22(29)34)25(38)28-20(15-10-17(31)18(32)11-16(15)27)19(33)9-13-8-12-4-3-5-14(24(36)37)21(12)40-26(13)39/h3-5,10-11,13,20,31-32,39H,2,6-9H2,1H3,(H,28,38)(H,36,37)/t13-,20?/m1/s1
InChIKeyLKOKUNHLTOWLLJ-CRIUFTBBSA-N
XLogP1.34
TPSA194.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.75
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158487864
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161222417
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159085470
(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161294977
(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157130502
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158517555
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158537903
N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 160687460
(3R)-3-[[(2S)-2-(4-carboxy-2-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746333
(3R)-3-[[2-(2,5-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746441
4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 161451251
(3R)-3-[[2-(3-acetamido-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746325

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159378085) is (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(O)c(O)cc2Cl)C(=O)C1=O.
What is the InChIKey of (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LKOKUNHLTOWLLJ-CRIUFTBBSA-N. The full InChI is InChI=1S/C25H25BClN3O10/c1-2-29-6-7-30(23(35)22(29)34)25(38)28-20(15-10-17(31)18(32)11-16(15)27)19(33)9-13-8-12-4-3-5-14(24(36)37)21(12)40-26(13)39/h3-5,10-11,13,20,31-32,39H,2,6-9H2,1H3,(H,28,38)(H,36,37)/t13-,20?/m1/s1.
What are the key properties of (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 573.75 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159378085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).