3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid

C39H53BClF2N5O10 — CID 166142226

IUPAC3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(C(NC(=O)N(C=O)CCN(C)C2CCNCC2)C(=O)NC(Cc2ccc(F)c(C(=O)O)c2OC)B2OC3CCC(C)(C)CC3(C)O2)c(Cl)c1OC
InChIInChI=1S/C39H53BClF2N5O10/c1-38(2)13-10-27-39(3,20-38)58-40(57-27)28(18-22-8-9-25(42)29(36(51)52)32(22)54-5)45-35(50)31(24-19-26(43)33(55-6)34(56-7)30(24)41)46-37(53)48(21-49)17-16-47(4)23-11-14-44-15-12-23/h8-9,19,21,23,27-28,31,44H,10-18,20H2,1-7H3,(H,45,50)(H,46,53)(H,51,52)
InChIKeyYNTSPNJKGSGAFV-UHFFFAOYSA-N
MW836.14 g/mol
LogP4.37
Rot. Bonds16

About 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid

3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid (PubChem CID 166142226) has the molecular formula C39H53BClF2N5O10 and a molecular weight of 836.14 g/mol. Its IUPAC name is 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid
PubChem CID166142226
Molecular FormulaC39H53BClF2N5O10
Molecular Weight836.14 g/mol
Exact Mass835.35
IUPAC Name3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(C(NC(=O)N(C=O)CCN(C)C2CCNCC2)C(=O)NC(Cc2ccc(F)c(C(=O)O)c2OC)B2OC3CCC(C)(C)CC3(C)O2)c(Cl)c1OC
InChIInChI=1S/C39H53BClF2N5O10/c1-38(2)13-10-27-39(3,20-38)58-40(57-27)28(18-22-8-9-25(42)29(36(51)52)32(22)54-5)45-35(50)31(24-19-26(43)33(55-6)34(56-7)30(24)41)46-37(53)48(21-49)17-16-47(4)23-11-14-44-15-12-23/h8-9,19,21,23,27-28,31,44H,10-18,20H2,1-7H3,(H,45,50)(H,46,53)(H,51,52)
InChIKeyYNTSPNJKGSGAFV-UHFFFAOYSA-N
XLogP4.37
TPSA177.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.14
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid?
The IUPAC name of 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid (CID 166142226) is 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid is COc1c(F)cc(C(NC(=O)N(C=O)CCN(C)C2CCNCC2)C(=O)NC(Cc2ccc(F)c(C(=O)O)c2OC)B2OC3CCC(C)(C)CC3(C)O2)c(Cl)c1OC.
What is the InChIKey of 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid?
The InChIKey is YNTSPNJKGSGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53BClF2N5O10/c1-38(2)13-10-27-39(3,20-38)58-40(57-27)28(18-22-8-9-25(42)29(36(51)52)32(22)54-5)45-35(50)31(24-19-26(43)33(55-6)34(56-7)30(24)41)46-37(53)48(21-49)17-16-47(4)23-11-14-44-15-12-23/h8-9,19,21,23,27-28,31,44H,10-18,20H2,1-7H3,(H,45,50)(H,46,53)(H,51,52).
What are the key properties of 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid?
3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid has a molecular weight of 836.14 g/mol, XLogP of 4.37, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3a,5,5-trimethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[formyl-[2-[methyl(piperidin-4-yl)amino]ethyl]carbamoyl]amino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 166142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).