3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid

C39H49BClF2N5O10 — CID 166142439

About 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid

3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid (PubChem CID 166142439) has the molecular formula C39H49BClF2N5O10 and a molecular weight of 832.11 g/mol. Its IUPAC name is 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid
• PubChem CID: 166142439
• Molecular Formula: C39H49BClF2N5O10
• Molecular Weight: 832.11 g/mol
• Exact Mass: 831.32
• IUPAC Name: 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid
• SMILES: COc1c(F)cc(C(NC(=O)N2CCN(C3CCNCC3)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
• InChI: InChI=1S/C39H49BClF2N5O10/c1-38(2)20-16-25(38)39(3)26(17-20)57-40(58-39)27(15-19-7-8-23(42)28(35(50)51)31(19)54-4)45-34(49)30(22-18-24(43)32(55-5)33(56-6)29(22)41)46-36(52)48-14-13-47(37(48)53)21-9-11-44-12-10-21/h7-8,18,20-21,25-27,30,44H,9-17H2,1-6H3,(H,45,49)(H,46,52)(H,50,51)/t20-,25-,26+,27-,30?,39-/m0/s1
• InChIKey: CJAMYSCHDGLHNB-SUXOECNISA-N
• XLogP: 4.58
• TPSA: 177.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.11
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid?

The IUPAC name of 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid (CID 166142439) is 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid.

What is the SMILES notation for 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid?

The canonical SMILES for 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid is COc1c(F)cc(C(NC(=O)N2CCN(C3CCNCC3)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC.

What is the InChIKey of 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid?

The InChIKey is CJAMYSCHDGLHNB-SUXOECNISA-N. The full InChI is InChI=1S/C39H49BClF2N5O10/c1-38(2)20-16-25(38)39(3)26(17-20)57-40(58-39)27(15-19-7-8-23(42)28(35(50)51)31(19)54-4)45-34(49)30(22-18-24(43)32(55-5)33(56-6)29(22)41)46-36(52)48-14-13-47(37(48)53)21-9-11-44-12-10-21/h7-8,18,20-21,25-27,30,44H,9-17H2,1-6H3,(H,45,49)(H,46,52)(H,50,51)/t20-,25-,26+,27-,30?,39-/m0/s1.

What are the key properties of 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid?

3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid has a molecular weight of 832.11 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 166142439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).