(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C34H33BClF2N5O13S — CID 166142442

IUPAC(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(C3CCN(S(=O)(=O)Cc4cccc(O)c4)CC3)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
InChIInChI=1S/C34H33BClF2N5O13S/c36-25-20(14-22(38)27(45)28(25)46)26(30(47)39-23-13-17-4-5-21(37)24(33(50)51)29(17)56-35(23)53)40-34(52)43-11-10-42(31(48)32(43)49)18-6-8-41(9-7-18)57(54,55)15-16-2-1-3-19(44)12-16/h1-5,12,14,18,23,26,44-46,53H,6-11,13,15H2,(H,39,47)(H,40,52)(H,50,51)/t23-,26?/m0/s1
InChIKeyHQDHNIMPEQQRFX-ZZHFZYNASA-N
MW835.99 g/mol
LogP0.99
Rot. Bonds9

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142442) has the molecular formula C34H33BClF2N5O13S and a molecular weight of 835.99 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142442
Molecular FormulaC34H33BClF2N5O13S
Molecular Weight835.99 g/mol
Exact Mass835.15
IUPAC Name(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(C3CCN(S(=O)(=O)Cc4cccc(O)c4)CC3)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
InChIInChI=1S/C34H33BClF2N5O13S/c36-25-20(14-22(38)27(45)28(25)46)26(30(47)39-23-13-17-4-5-21(37)24(33(50)51)29(17)56-35(23)53)40-34(52)43-11-10-42(31(48)32(43)49)18-6-8-41(9-7-18)57(54,55)15-16-2-1-3-19(44)12-16/h1-5,12,14,18,23,26,44-46,53H,6-11,13,15H2,(H,39,47)(H,40,52)(H,50,51)/t23-,26?/m0/s1
InChIKeyHQDHNIMPEQQRFX-ZZHFZYNASA-N
XLogP0.99
TPSA263.65 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142442) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(C3CCN(S(=O)(=O)Cc4cccc(O)c4)CC3)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.
What is the InChIKey of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HQDHNIMPEQQRFX-ZZHFZYNASA-N. The full InChI is InChI=1S/C34H33BClF2N5O13S/c36-25-20(14-22(38)27(45)28(25)46)26(30(47)39-23-13-17-4-5-21(37)24(33(50)51)29(17)56-35(23)53)40-34(52)43-11-10-42(31(48)32(43)49)18-6-8-41(9-7-18)57(54,55)15-16-2-1-3-19(44)12-16/h1-5,12,14,18,23,26,44-46,53H,6-11,13,15H2,(H,39,47)(H,40,52)(H,50,51)/t23-,26?/m0/s1.
What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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 835.99 g/mol, XLogP of 0.99, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(3-hydroxyphenyl)methylsulfonyl]piperidin-4-yl]-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 166142442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).