(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C30H27BClF2N7O11 — CID 174228504

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228504) has the molecular formula C30H27BClF2N7O11 and a molecular weight of 745.84 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-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-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228504
• Molecular Formula: C30H27BClF2N7O11
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.15
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C(=O)C1=O)Nc1ccncc1
• InChI: InChI=1S/C30H27BClF2N7O11/c32-20-15(12-17(34)22(42)23(20)43)21(25(44)38-18-11-13-1-2-16(33)19(28(47)48)24(13)52-31(18)51)39-30(50)41-10-9-40(26(45)27(41)46)8-7-36-29(49)37-14-3-5-35-6-4-14/h1-6,12,18,21,42-43,51H,7-11H2,(H,38,44)(H,39,50)(H,47,48)(H2,35,36,37,49)/t18-,21?/m0/s1
• InChIKey: ANPNXVVXVGGSQP-YMXDCFFPSA-N
• XLogP: 0.51
• TPSA: 260.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-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-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228504) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-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-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-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-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C(=O)C1=O)Nc1ccncc1.

What is the InChIKey of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is ANPNXVVXVGGSQP-YMXDCFFPSA-N. The full InChI is InChI=1S/C30H27BClF2N7O11/c32-20-15(12-17(34)22(42)23(20)43)21(25(44)38-18-11-13-1-2-16(33)19(28(47)48)24(13)52-31(18)51)39-30(50)41-10-9-40(26(45)27(41)46)8-7-36-29(49)37-14-3-5-35-6-4-14/h1-6,12,18,21,42-43,51H,7-11H2,(H,38,44)(H,39,50)(H,47,48)(H2,35,36,37,49)/t18-,21?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 745.84 g/mol, XLogP of 0.51, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2,3-dioxo-4-[2-(pyridin-4-ylcarbamoylamino)ethyl]piperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).