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

C24H24BClFN5O10 — CID 150996051

IUPAC(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C24H24BClFN5O10/c26-16-11(2-4-13(33)18(16)34)17(30-24(40)32-8-7-31(6-5-28)21(36)22(32)37)20(35)29-14-9-10-1-3-12(27)15(23(38)39)19(10)42-25(14)41/h1-4,14,17,33-34,41H,5-9,28H2,(H,29,35)(H,30,40)(H,38,39)/t14-,17+/m0/s1
InChIKeyLTCQVZMCOLSGHG-WMLDXEAASA-N
MW607.74 g/mol
LogP-0.89
Rot. Bonds7

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

(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150996051) has the molecular formula C24H24BClFN5O10 and a molecular weight of 607.74 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150996051
Molecular FormulaC24H24BClFN5O10
Molecular Weight607.74 g/mol
Exact Mass607.13
IUPAC Name(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C24H24BClFN5O10/c26-16-11(2-4-13(33)18(16)34)17(30-24(40)32-8-7-31(6-5-28)21(36)22(32)37)20(35)29-14-9-10-1-3-12(27)15(23(38)39)19(10)42-25(14)41/h1-4,14,17,33-34,41H,5-9,28H2,(H,29,35)(H,30,40)(H,38,39)/t14-,17+/m0/s1
InChIKeyLTCQVZMCOLSGHG-WMLDXEAASA-N
XLogP-0.89
TPSA232.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 5-0.89
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-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150996051) is (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)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-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCN1CCN(C(=O)N[C@@H](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-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LTCQVZMCOLSGHG-WMLDXEAASA-N. The full InChI is InChI=1S/C24H24BClFN5O10/c26-16-11(2-4-13(33)18(16)34)17(30-24(40)32-8-7-31(6-5-28)21(36)22(32)37)20(35)29-14-9-10-1-3-12(27)15(23(38)39)19(10)42-25(14)41/h1-4,14,17,33-34,41H,5-9,28H2,(H,29,35)(H,30,40)(H,38,39)/t14-,17+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 607.74 g/mol, XLogP of -0.89, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150996051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).