3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C35H35BClFN5O13P — CID 166142593

About 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142593) has the molecular formula C35H35BClFN5O13P and a molecular weight of 829.92 g/mol. Its IUPAC name is 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142593
• Molecular Formula: C35H35BClFN5O13P
• Molecular Weight: 829.92 g/mol
• Exact Mass: 829.17
• IUPAC Name: 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(C2CCN(C(=O)c3ccc(O)c(O)c3Cl)C2)C(=O)C1=O)c1ccc(P(=O)(O)O)cc1
• InChI: InChI=1S/C35H35BClFN5O13P/c1-17(39-25-15-19-5-9-23(38)26(34(49)50)30(19)56-36(25)55-2)28(18-3-6-21(7-4-18)57(52,53)54)40-35(51)43-14-13-42(32(47)33(43)48)20-11-12-41(16-20)31(46)22-8-10-24(44)29(45)27(22)37/h3-10,20,25,28,39,44-45H,1,11-16H2,2H3,(H,40,51)(H,49,50)(H2,52,53,54)
• InChIKey: LLHLNZLOLXUREI-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 255.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.92
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142593) is 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(C2CCN(C(=O)c3ccc(O)c(O)c3Cl)C2)C(=O)C1=O)c1ccc(P(=O)(O)O)cc1.

What is the InChIKey of 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is LLHLNZLOLXUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BClFN5O13P/c1-17(39-25-15-19-5-9-23(38)26(34(49)50)30(19)56-36(25)55-2)28(18-3-6-21(7-4-18)57(52,53)54)40-35(51)43-14-13-42(32(47)33(43)48)20-11-12-41(16-20)31(46)22-8-10-24(44)29(45)27(22)37/h3-10,20,25,28,39,44-45H,1,11-16H2,2H3,(H,40,51)(H,49,50)(H2,52,53,54).

What are the key properties of 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 829.92 g/mol, XLogP of 1.51, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-[1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-3-yl]-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-phosphonophenyl)prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).