(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

C25H25BN4O11 — CID 156746333

IUPAC(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
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2O)C(=O)C1=O
InChIInChI=1S/C25H25BN4O11/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(14-7-6-13(23(35)36)10-16(14)31)20(32)27-17-11-12-4-3-5-15(24(37)38)19(12)41-26(17)40/h3-7,10,17-18,31,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18-/m0/s1
InChIKeyWJCGWISZYVYENS-ROUUACIJSA-N
MW568.30 g/mol
LogP-0.63
Rot. Bonds7

About (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

(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 (PubChem CID 156746333) has the molecular formula C25H25BN4O11 and a molecular weight of 568.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156746333
Molecular FormulaC25H25BN4O11
Molecular Weight568.30 g/mol
Exact Mass568.16
IUPAC Name(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
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2O)C(=O)C1=O
InChIInChI=1S/C25H25BN4O11/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(14-7-6-13(23(35)36)10-16(14)31)20(32)27-17-11-12-4-3-5-15(24(37)38)19(12)41-26(17)40/h3-7,10,17-18,31,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18-/m0/s1
InChIKeyWJCGWISZYVYENS-ROUUACIJSA-N
XLogP-0.63
TPSA223.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(C(=O)O)cc2O)C(=O)C1=O.
What is the InChIKey of (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?
The InChIKey is WJCGWISZYVYENS-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25BN4O11/c1-2-29-8-9-30(22(34)21(29)33)25(39)28-18(14-7-6-13(23(35)36)10-16(14)31)20(32)27-17-11-12-4-3-5-15(24(37)38)19(12)41-26(17)40/h3-7,10,17-18,31,40H,2,8-9,11H2,1H3,(H,27,32)(H,28,39)(H,35,36)(H,37,38)/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.30 g/mol, XLogP of -0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).