2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide

C90H102Cl2N8O22Si4 — CID 174027596

IUPAC2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide
SMILESCO[Si](CCNc1ccc(Oc2cc3c4c(cc(Oc5ccc(NCC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(NCC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(NCC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C7=O)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C3=O)cc1)(OC)OC
InChIInChI=1S/C90H102Cl2N8O22Si4/c1-53(2)83(85(101)97-61-21-17-55(91)18-22-61)99-87(103)67-49-71(119-63-33-25-57(26-34-63)93-41-45-123(107-5,108-6)109-7)77-79-73(121-65-37-29-59(30-38-65)95-43-47-125(113-11,114-12)115-13)51-69-76-70(90(106)100(89(69)105)84(54(3)4)86(102)98-62-23-19-56(92)20-24-62)52-74(122-66-39-31-60(32-40-66)96-44-48-126(116-14,117-15)118-16)80(82(76)79)78-72(50-68(88(99)104)75(67)81(77)78)120-64-35-27-58(28-36-64)94-42-46-124(110-8,111-9)112-10/h17-40,49-54,83-84,93-96H,41-48H2,1-16H3,(H,97,101)(H,98,102)
InChIKeyFSKHMCJLTWSHQW-UHFFFAOYSA-N
MW1831.09 g/mol
LogP17.89
Rot. Bonds44

About 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide

2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 174027596) has the molecular formula C90H102Cl2N8O22Si4 and a molecular weight of 1831.09 g/mol. Its IUPAC name is 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide
PubChem CID174027596
Molecular FormulaC90H102Cl2N8O22Si4
Molecular Weight1831.09 g/mol
Exact Mass1828.56
IUPAC Name2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide
SMILESCO[Si](CCNc1ccc(Oc2cc3c4c(cc(Oc5ccc(NCC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(NCC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(NCC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C7=O)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C3=O)cc1)(OC)OC
InChIInChI=1S/C90H102Cl2N8O22Si4/c1-53(2)83(85(101)97-61-21-17-55(91)18-22-61)99-87(103)67-49-71(119-63-33-25-57(26-34-63)93-41-45-123(107-5,108-6)109-7)77-79-73(121-65-37-29-59(30-38-65)95-43-47-125(113-11,114-12)115-13)51-69-76-70(90(106)100(89(69)105)84(54(3)4)86(102)98-62-23-19-56(92)20-24-62)52-74(122-66-39-31-60(32-40-66)96-44-48-126(116-14,117-15)118-16)80(82(76)79)78-72(50-68(88(99)104)75(67)81(77)78)120-64-35-27-58(28-36-64)94-42-46-124(110-8,111-9)112-10/h17-40,49-54,83-84,93-96H,41-48H2,1-16H3,(H,97,101)(H,98,102)
InChIKeyFSKHMCJLTWSHQW-UHFFFAOYSA-N
XLogP17.89
TPSA328.76 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001831.09
LogP ≤ 517.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide with MolForge

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Related Compounds

2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-14,22-bis[4-(2-trimethoxysilylethylamino)phenoxy]-11,26-bis[4-(3-trimethoxysilylpropyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide
CID 167564112
2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide
CID 163807936
2-[4-[[7,18-bis[1-(4-chloroanilino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
CID 166049332
(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217627
N-(2-methylpropyl)-2-[18-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-phenylacetamide
CID 167320035
2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
CID 166049877
N-[4-(oxiran-2-ylmethoxy)phenyl]-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(oxiran-2-ylmethoxy)anilino]-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanamide
CID 166049830
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 7783028
2-(2-methylprop-2-enoylamino)ethyl 3-methyl-2-[11,14,22,26-tetrakis(3,5-dimethylphenoxy)-18-[3-methyl-1-[2-(2-methylprop-2-enoylamino)ethoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
CID 166049782
2-[[2-[18-[1-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(trifluoromethyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-methylbutanoyl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 167211149

Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide (CID 174027596) is 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide is CO[Si](CCNc1ccc(Oc2cc3c4c(cc(Oc5ccc(NCC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(NCC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(NCC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C7=O)C(=O)N(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)C3=O)cc1)(OC)OC.
What is the InChIKey of 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is FSKHMCJLTWSHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102Cl2N8O22Si4/c1-53(2)83(85(101)97-61-21-17-55(91)18-22-61)99-87(103)67-49-71(119-63-33-25-57(26-34-63)93-41-45-123(107-5,108-6)109-7)77-79-73(121-65-37-29-59(30-38-65)95-43-47-125(113-11,114-12)115-13)51-69-76-70(90(106)100(89(69)105)84(54(3)4)86(102)98-62-23-19-56(92)20-24-62)52-74(122-66-39-31-60(32-40-66)96-44-48-126(116-14,117-15)118-16)80(82(76)79)78-72(50-68(88(99)104)75(67)81(77)78)120-64-35-27-58(28-36-64)94-42-46-124(110-8,111-9)112-10/h17-40,49-54,83-84,93-96H,41-48H2,1-16H3,(H,97,101)(H,98,102).
What are the key properties of 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide?
2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 1831.09 g/mol, XLogP of 17.89, 44 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2-trimethoxysilylethylamino)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 174027596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).