(3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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

C26H28BClFN5O10 — CID 150670344

IUPAC(3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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
SMILESCCN1C[C@H](CCN)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/C26H28BClFN5O10/c1-2-33-10-12(7-8-30)34(24(39)23(33)38)26(42)32-19(13-4-6-15(35)20(36)18(13)28)22(37)31-16-9-11-3-5-14(29)17(25(40)41)21(11)44-27(16)43/h3-6,12,16,19,35-36,43H,2,7-10,30H2,1H3,(H,31,37)(H,32,42)(H,40,41)/t12-,16-,19?/m0/s1
InChIKeyJFTAVJQBBLNSOQ-FTUQNNFZSA-N
MW635.80 g/mol
LogP-0.11
Rot. Bonds8

About (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 150670344) has the molecular formula C26H28BClFN5O10 and a molecular weight of 635.80 g/mol. Its IUPAC name is (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 CID150670344
Molecular FormulaC26H28BClFN5O10
Molecular Weight635.80 g/mol
Exact Mass635.16
IUPAC Name(3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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
SMILESCCN1C[C@H](CCN)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/C26H28BClFN5O10/c1-2-33-10-12(7-8-30)34(24(39)23(33)38)26(42)32-19(13-4-6-15(35)20(36)18(13)28)22(37)31-16-9-11-3-5-14(29)17(25(40)41)21(11)44-27(16)43/h3-6,12,16,19,35-36,43H,2,7-10,30H2,1H3,(H,31,37)(H,32,42)(H,40,41)/t12-,16-,19?/m0/s1
InChIKeyJFTAVJQBBLNSOQ-FTUQNNFZSA-N
XLogP-0.11
TPSA232.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 5-0.11
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'}

Analyze (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 150670344) is (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 CCN1C[C@H](CCN)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-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 JFTAVJQBBLNSOQ-FTUQNNFZSA-N. The full InChI is InChI=1S/C26H28BClFN5O10/c1-2-33-10-12(7-8-30)34(24(39)23(33)38)26(42)32-19(13-4-6-15(35)20(36)18(13)28)22(37)31-16-9-11-3-5-14(29)17(25(40)41)21(11)44-27(16)43/h3-6,12,16,19,35-36,43H,2,7-10,30H2,1H3,(H,31,37)(H,32,42)(H,40,41)/t12-,16-,19?/m0/s1.
What are the key properties of (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 635.80 g/mol, XLogP of -0.11, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[(6S)-6-(2-aminoethyl)-4-ethyl-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 150670344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).