lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

C91H100LiN9O21 — CID 167603099

IUPAClithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cc(CO)cc3ccoc23)ccn1.CCOC(=O)Cc1ccc(NC(C)=O)cc1O.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.[Li+].[OH-]
InChIInChI=1S/C32H35N3O7.C27H27N3O5.C20H22N2O4.C12H15NO4.Li.H2O/c1-6-39-29(37)16-23-7-8-25(35-20(2)36)17-28(23)41-19-21-13-24-10-12-40-30(24)27(14-21)22-9-11-33-26(15-22)18-34-31(38)42-32(3,4)5;1-3-33-26(32)13-20-4-5-22(30-17(2)31)14-25(20)35-16-18-10-21-7-9-34-27(21)24(11-18)19-6-8-29-23(12-19)15-28;1-20(2,3)26-19(24)22-11-16-10-14(4-6-21-16)17-9-13(12-23)8-15-5-7-25-18(15)17;1-3-17-12(16)6-9-4-5-10(7-11(9)15)13-8(2)14;;/h7-15,17H,6,16,18-19H2,1-5H3,(H,34,38)(H,35,36);4-12,14H,3,13,15-16,28H2,1-2H3,(H,30,31);4-10,23H,11-12H2,1-3H3,(H,22,24);4-5,7,15H,3,6H2,1-2H3,(H,13,14);;1H2/q;;;;+1;/p-1
InChIKeyJZRYNLXCEZOGTE-UHFFFAOYSA-M
MW1662.78 g/mol
LogP13.05
Rot. Bonds27

About lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 167603099) has the molecular formula C91H100LiN9O21 and a molecular weight of 1662.78 g/mol. Its IUPAC name is lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
PubChem CID167603099
Molecular FormulaC91H100LiN9O21
Molecular Weight1662.78 g/mol
Exact Mass1661.72
IUPAC Namelithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cc(CO)cc3ccoc23)ccn1.CCOC(=O)Cc1ccc(NC(C)=O)cc1O.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.[Li+].[OH-]
InChIInChI=1S/C32H35N3O7.C27H27N3O5.C20H22N2O4.C12H15NO4.Li.H2O/c1-6-39-29(37)16-23-7-8-25(35-20(2)36)17-28(23)41-19-21-13-24-10-12-40-30(24)27(14-21)22-9-11-33-26(15-22)18-34-31(38)42-32(3,4)5;1-3-33-26(32)13-20-4-5-22(30-17(2)31)14-25(20)35-16-18-10-21-7-9-34-27(21)24(11-18)19-6-8-29-23(12-19)15-28;1-20(2,3)26-19(24)22-11-16-10-14(4-6-21-16)17-9-13(12-23)8-15-5-7-25-18(15)17;1-3-17-12(16)6-9-4-5-10(7-11(9)15)13-8(2)14;;/h7-15,17H,6,16,18-19H2,1-5H3,(H,34,38)(H,35,36);4-12,14H,3,13,15-16,28H2,1-2H3,(H,30,31);4-10,23H,11-12H2,1-3H3,(H,22,24);4-5,7,15H,3,6H2,1-2H3,(H,13,14);;1H2/q;;;;+1;/p-1
InChIKeyJZRYNLXCEZOGTE-UHFFFAOYSA-M
XLogP13.05
TPSA435.89 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.78
LogP ≤ 513.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

lithium;2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-acetamido-2-[[2-(hydroxymethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 159882883
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039694
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate
CID 139561773
lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide
CID 159792445
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide
CID 167572946
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
ethyl 2-[2-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
CID 175256601

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?
The IUPAC name of lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (CID 167603099) is lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.
What is the SMILES notation for lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?
The canonical SMILES for lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is CC(C)(C)OC(=O)NCc1cc(-c2cc(CO)cc3ccoc23)ccn1.CCOC(=O)Cc1ccc(NC(C)=O)cc1O.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?
The InChIKey is JZRYNLXCEZOGTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N3O7.C27H27N3O5.C20H22N2O4.C12H15NO4.Li.H2O/c1-6-39-29(37)16-23-7-8-25(35-20(2)36)17-28(23)41-19-21-13-24-10-12-40-30(24)27(14-21)22-9-11-33-26(15-22)18-34-31(38)42-32(3,4)5;1-3-33-26(32)13-20-4-5-22(30-17(2)31)14-25(20)35-16-18-10-21-7-9-34-27(21)24(11-18)19-6-8-29-23(12-19)15-28;1-20(2,3)26-19(24)22-11-16-10-14(4-6-21-16)17-9-13(12-23)8-15-5-7-25-18(15)17;1-3-17-12(16)6-9-4-5-10(7-11(9)15)13-8(2)14;;/h7-15,17H,6,16,18-19H2,1-5H3,(H,34,38)(H,35,36);4-12,14H,3,13,15-16,28H2,1-2H3,(H,30,31);4-10,23H,11-12H2,1-3H3,(H,22,24);4-5,7,15H,3,6H2,1-2H3,(H,13,14);;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?
lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 1662.78 g/mol, XLogP of 13.05, 27 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl N-[[4-[5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[4-acetamido-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-(4-acetamido-2-hydroxyphenyl)acetate;ethyl 2-[4-acetamido-2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 167603099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).