(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C33H34BClFN6O13P — CID 166142183

IUPAC(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)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@H](NC(=O)N1CCN(C3CCN(C(=O)Nc4ccc(O)c(O)c4Cl)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C33H34BClFN6O13P/c35-25-21(7-8-22(43)27(25)44)37-31(48)40-11-9-18(10-12-40)41-13-14-42(33(41)50)32(49)39-26(16-1-4-19(5-2-16)56(52,53)54)29(45)38-23-15-17-3-6-20(36)24(30(46)47)28(17)55-34(23)51/h1-8,18,23,26,43-44,51H,9-15H2,(H,37,48)(H,38,45)(H,39,49)(H,46,47)(H2,52,53,54)/t23-,26+/m0/s1
InChIKeyKEKXCFZXSJMCTK-JYFHCDHNSA-N
MW818.90 g/mol
LogP1.72
Rot. Bonds8

About (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142183) has the molecular formula C33H34BClFN6O13P and a molecular weight of 818.90 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142183
Molecular FormulaC33H34BClFN6O13P
Molecular Weight818.90 g/mol
Exact Mass818.17
IUPAC Name(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)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@H](NC(=O)N1CCN(C3CCN(C(=O)Nc4ccc(O)c(O)c4Cl)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C33H34BClFN6O13P/c35-25-21(7-8-22(43)27(25)44)37-31(48)40-11-9-18(10-12-40)41-13-14-42(33(41)50)32(49)39-26(16-1-4-19(5-2-16)56(52,53)54)29(45)38-23-15-17-3-6-20(36)24(30(46)47)28(17)55-34(23)51/h1-8,18,23,26,43-44,51H,9-15H2,(H,37,48)(H,38,45)(H,39,49)(H,46,47)(H2,52,53,54)/t23-,26+/m0/s1
InChIKeyKEKXCFZXSJMCTK-JYFHCDHNSA-N
XLogP1.72
TPSA278.84 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 51.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)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-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142183) is (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)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@H](NC(=O)N1CCN(C3CCN(C(=O)Nc4ccc(O)c(O)c4Cl)CC3)C1=O)c1ccc(P(=O)(O)O)cc1)C2.
What is the InChIKey of (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KEKXCFZXSJMCTK-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H34BClFN6O13P/c35-25-21(7-8-22(43)27(25)44)37-31(48)40-11-9-18(10-12-40)41-13-14-42(33(41)50)32(49)39-26(16-1-4-19(5-2-16)56(52,53)54)29(45)38-23-15-17-3-6-20(36)24(30(46)47)28(17)55-34(23)51/h1-8,18,23,26,43-44,51H,9-15H2,(H,37,48)(H,38,45)(H,39,49)(H,46,47)(H2,52,53,54)/t23-,26+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 818.90 g/mol, XLogP of 1.72, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[3-[1-[(2-chloro-3,4-dihydroxyphenyl)carbamoyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).