(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C32H27BClF4N5O12 — CID 174228714

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228714) has the molecular formula C32H27BClF4N5O12 and a molecular weight of 795.85 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228714
• Molecular Formula: C32H27BClF4N5O12
• Molecular Weight: 795.85 g/mol
• Exact Mass: 795.14
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCN1CCN(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)c1c(F)cc(O)cc1F
• InChI: InChI=1S/C32H27BClF4N5O12/c34-22-14(11-18(38)24(45)25(22)46)23(28(48)40-19-8-12-2-3-15(35)21(31(51)52)26(12)55-33(19)54)41-32(53)43-7-6-42(29(49)30(43)50)5-1-4-39-27(47)20-16(36)9-13(44)10-17(20)37/h2-3,9-11,19,23,44-46,54H,1,4-8H2,(H,39,47)(H,40,48)(H,41,53)(H,51,52)/t19-,23?/m0/s1
• InChIKey: LUIUDRQLISTUSB-HSTJUUNISA-N
• XLogP: 1.09
• TPSA: 255.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	1.09
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': 'Aliphatic_long_chain', '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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228714) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCN1CCN(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)c1c(F)cc(O)cc1F.

What is the InChIKey of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is LUIUDRQLISTUSB-HSTJUUNISA-N. The full InChI is InChI=1S/C32H27BClF4N5O12/c34-22-14(11-18(38)24(45)25(22)46)23(28(48)40-19-8-12-2-3-15(35)21(31(51)52)26(12)55-33(19)54)41-32(53)43-7-6-42(29(49)30(43)50)5-1-4-39-27(47)20-16(36)9-13(44)10-17(20)37/h2-3,9-11,19,23,44-46,54H,1,4-8H2,(H,39,47)(H,40,48)(H,41,53)(H,51,52)/t19-,23?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 795.85 g/mol, XLogP of 1.09, 10 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-[[4-[3-[(2,6-difluoro-4-hydroxybenzoyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).