(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H25BClFN4O11 — CID 150352790

IUPAC(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C[C@H](CO)N(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C25H25BClFN4O11/c1-2-31-8-11(9-33)32(23(38)22(31)37)25(41)30-18(12-4-6-14(34)19(35)17(12)27)21(36)29-15-7-10-3-5-13(28)16(24(39)40)20(10)43-26(15)42/h3-6,11,15,18,33-35,42H,2,7-9H2,1H3,(H,29,36)(H,30,41)(H,39,40)/t11-,15+,18?/m1/s1
InChIKeyGUCAUNMFNWYHQS-BMHIVAMDSA-N
MW622.76 g/mol
LogP-0.47
Rot. Bonds7

About (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150352790) has the molecular formula C25H25BClFN4O11 and a molecular weight of 622.76 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150352790
Molecular FormulaC25H25BClFN4O11
Molecular Weight622.76 g/mol
Exact Mass622.13
IUPAC Name(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C[C@H](CO)N(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C25H25BClFN4O11/c1-2-31-8-11(9-33)32(23(38)22(31)37)25(41)30-18(12-4-6-14(34)19(35)17(12)27)21(36)29-15-7-10-3-5-13(28)16(24(39)40)20(10)43-26(15)42/h3-6,11,15,18,33-35,42H,2,7-9H2,1H3,(H,29,36)(H,30,41)(H,39,40)/t11-,15+,18?/m1/s1
InChIKeyGUCAUNMFNWYHQS-BMHIVAMDSA-N
XLogP-0.47
TPSA226.27 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
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': '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-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150352790) is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1C[C@H](CO)N(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GUCAUNMFNWYHQS-BMHIVAMDSA-N. The full InChI is InChI=1S/C25H25BClFN4O11/c1-2-31-8-11(9-33)32(23(38)22(31)37)25(41)30-18(12-4-6-14(34)19(35)17(12)27)21(36)29-15-7-10-3-5-13(28)16(24(39)40)20(10)43-26(15)42/h3-6,11,15,18,33-35,42H,2,7-9H2,1H3,(H,29,36)(H,30,41)(H,39,40)/t11-,15+,18?/m1/s1.
What are the key properties of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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 622.76 g/mol, XLogP of -0.47, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[(6R)-4-ethyl-6-(hydroxymethyl)-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 150352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).