3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane

C41H51BF3N5O11 — CID 166142663

About 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane

3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane (PubChem CID 166142663) has the molecular formula C41H51BF3N5O11 and a molecular weight of 857.69 g/mol. Its IUPAC name is 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane.

Molecular Properties

• Compound Name: 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane
• PubChem CID: 166142663
• Molecular Formula: C41H51BF3N5O11
• Molecular Weight: 857.69 g/mol
• Exact Mass: 857.36
• IUPAC Name: 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane
• SMILES: C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N(C=O)CCN(C)C1CCN(C(=O)c2cc(O)cc(O)c2)CC1)c1cc(F)c(O)c(O)c1F.CCC(C)C
• InChI: InChI=1S/C36H39BF3N5O11.C5H12/c1-18(41-27-14-19-4-5-25(38)28(35(52)53)33(19)56-37(27)55-3)30(24-16-26(39)31(49)32(50)29(24)40)42-36(54)45(17-46)11-10-43(2)21-6-8-44(9-7-21)34(51)20-12-22(47)15-23(48)13-20;1-4-5(2)3/h4-5,12-13,15-17,21,27,30,41,47-50H,1,6-11,14H2,2-3H3,(H,42,54)(H,52,53);5H,4H2,1-3H3
• InChIKey: BMQSVQJJKHNXMW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 221.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane?

The IUPAC name of 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane (CID 166142663) is 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane.

What is the SMILES notation for 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane?

The canonical SMILES for 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane is C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N(C=O)CCN(C)C1CCN(C(=O)c2cc(O)cc(O)c2)CC1)c1cc(F)c(O)c(O)c1F.CCC(C)C.

What is the InChIKey of 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane?

The InChIKey is BMQSVQJJKHNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BF3N5O11.C5H12/c1-18(41-27-14-19-4-5-25(38)28(35(52)53)33(19)56-37(27)55-3)30(24-16-26(39)31(49)32(50)29(24)40)42-36(54)45(17-46)11-10-43(2)21-6-8-44(9-7-21)34(51)20-12-22(47)15-23(48)13-20;1-4-5(2)3/h4-5,12-13,15-17,21,27,30,41,47-50H,1,6-11,14H2,2-3H3,(H,42,54)(H,52,53);5H,4H2,1-3H3.

What are the key properties of 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane?

3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane has a molecular weight of 857.69 g/mol, XLogP of 4.90, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,5-difluoro-3,4-dihydroxyphenyl)-3-[[2-[[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-methylamino]ethyl-formylcarbamoyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-methylbutane is sourced from PubChem (CID 166142663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).