(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H26BN3O9 — CID 159249552

IUPAC(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C22H26BN3O9/c1-2-24-6-7-25(20(30)19(24)29)22(33)26-11-14(27)10-16(26)17(28)9-13-8-12-4-3-5-15(21(31)32)18(12)35-23(13)34/h3-5,13-14,16,27,34H,2,6-11H2,1H3,(H,31,32)/t13-,14-,16-/m1/s1
InChIKeyKVCPWCNUFBTPNF-IIAWOOMASA-N
MW487.27 g/mol
LogP-0.62
Rot. Bonds5

About (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159249552) has the molecular formula C22H26BN3O9 and a molecular weight of 487.27 g/mol. Its IUPAC name is (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID159249552
Molecular FormulaC22H26BN3O9
Molecular Weight487.27 g/mol
Exact Mass487.18
IUPAC Name(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C22H26BN3O9/c1-2-24-6-7-25(20(30)19(24)29)22(33)26-11-14(27)10-16(26)17(28)9-13-8-12-4-3-5-15(21(31)32)18(12)35-23(13)34/h3-5,13-14,16,27,34H,2,6-11H2,1H3,(H,31,32)/t13-,14-,16-/m1/s1
InChIKeyKVCPWCNUFBTPNF-IIAWOOMASA-N
XLogP-0.62
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
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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Related Compounds

(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
(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-(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
(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
(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-[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]-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
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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 150364497
(3R)-3-[[2-(2,6-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 156746342
(3R)-3-[[2-[1-(carboxymethyl)pyridin-1-ium-3-yl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 151989410

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159249552) is (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.
What is the InChIKey of (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KVCPWCNUFBTPNF-IIAWOOMASA-N. The full InChI is InChI=1S/C22H26BN3O9/c1-2-24-6-7-25(20(30)19(24)29)22(33)26-11-14(27)10-16(26)17(28)9-13-8-12-4-3-5-15(21(31)32)18(12)35-23(13)34/h3-5,13-14,16,27,34H,2,6-11H2,1H3,(H,31,32)/t13-,14-,16-/m1/s1.
What are the key properties of (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 487.27 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2R,4R)-1-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159249552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).