(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BFN5O9 — CID 151488958

IUPAC(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1C[C@@H]3CCCN3C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C24H23BFN5O9/c26-15-8-13(32)9-27-17(15)18(29-24(38)31-10-12-4-2-6-30(12)21(34)22(31)35)20(33)28-16-7-11-3-1-5-14(23(36)37)19(11)40-25(16)39/h1,3,5,8-9,12,16,18,32,39H,2,4,6-7,10H2,(H,28,33)(H,29,38)(H,36,37)/t12-,16-,18?/m0/s1
InChIKeyPOBCGJHKBWIAIZ-GMUMSBIHSA-N
MW555.28 g/mol
LogP-0.65
Rot. Bonds5

About (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151488958) has the molecular formula C24H23BFN5O9 and a molecular weight of 555.28 g/mol. Its IUPAC name is (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151488958
Molecular FormulaC24H23BFN5O9
Molecular Weight555.28 g/mol
Exact Mass555.16
IUPAC Name(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1C[C@@H]3CCCN3C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C24H23BFN5O9/c26-15-8-13(32)9-27-17(15)18(29-24(38)31-10-12-4-2-6-30(12)21(34)22(31)35)20(33)28-16-7-11-3-1-5-14(23(36)37)19(11)40-25(16)39/h1,3,5,8-9,12,16,18,32,39H,2,4,6-7,10H2,(H,28,33)(H,29,38)(H,36,37)/t12-,16-,18?/m0/s1
InChIKeyPOBCGJHKBWIAIZ-GMUMSBIHSA-N
XLogP-0.65
TPSA198.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-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-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151488958) is (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1C[C@@H]3CCCN3C(=O)C1=O)c1ncc(O)cc1F)C2.
What is the InChIKey of (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is POBCGJHKBWIAIZ-GMUMSBIHSA-N. The full InChI is InChI=1S/C24H23BFN5O9/c26-15-8-13(32)9-27-17(15)18(29-24(38)31-10-12-4-2-6-30(12)21(34)22(31)35)20(33)28-16-7-11-3-1-5-14(23(36)37)19(11)40-25(16)39/h1,3,5,8-9,12,16,18,32,39H,2,4,6-7,10H2,(H,28,33)(H,29,38)(H,36,37)/t12-,16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 555.28 g/mol, XLogP of -0.65, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[(8aS)-3,4-dioxo-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151488958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).