(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H27BFN5O9 — CID 161019780

IUPAC(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)[C@H](NC(=O)N1CCN(CCN)C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C25H27BFN5O9/c1-12-2-3-13-8-14(26(40)41-21(13)18(12)24(37)38)9-17(34)20(19-16(27)10-15(33)11-29-19)30-25(39)32-7-6-31(5-4-28)22(35)23(32)36/h2-3,10-11,14,20,33,40H,4-9,28H2,1H3,(H,30,39)(H,37,38)/t14-,20+/m1/s1
InChIKeyFHKRISOEKMBLSL-VLIAUNLRSA-N
MW571.33 g/mol
LogP-0.24
Rot. Bonds8

About (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161019780) has the molecular formula C25H27BFN5O9 and a molecular weight of 571.33 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID161019780
Molecular FormulaC25H27BFN5O9
Molecular Weight571.33 g/mol
Exact Mass571.19
IUPAC Name(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)[C@H](NC(=O)N1CCN(CCN)C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C25H27BFN5O9/c1-12-2-3-13-8-14(26(40)41-21(13)18(12)24(37)38)9-17(34)20(19-16(27)10-15(33)11-29-19)30-25(39)32-7-6-31(5-4-28)22(35)23(32)36/h2-3,10-11,14,20,33,40H,4-9,28H2,1H3,(H,30,39)(H,37,38)/t14-,20+/m1/s1
InChIKeyFHKRISOEKMBLSL-VLIAUNLRSA-N
XLogP-0.24
TPSA212.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-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-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161019780) is (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](CC(=O)[C@H](NC(=O)N1CCN(CCN)C(=O)C1=O)c1ncc(O)cc1F)C2.
What is the InChIKey of (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is FHKRISOEKMBLSL-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H27BFN5O9/c1-12-2-3-13-8-14(26(40)41-21(13)18(12)24(37)38)9-17(34)20(19-16(27)10-15(33)11-29-19)30-25(39)32-7-6-31(5-4-28)22(35)23(32)36/h2-3,10-11,14,20,33,40H,4-9,28H2,1H3,(H,30,39)(H,37,38)/t14-,20+/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 571.33 g/mol, XLogP of -0.24, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161019780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).