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

C92H104Cl2N6O22Si4 — CID 167564112

About 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

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 (PubChem CID 167564112) has the molecular formula C92H104Cl2N6O22Si4 and a molecular weight of 1829.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167564112
• Molecular Formula: C92H104Cl2N6O22Si4
• Molecular Weight: 1829.11 g/mol
• Exact Mass: 1826.57
• IUPAC Name: 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
• SMILES: CO[Si](CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCC[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
• InChI: InChI=1S/C92H104Cl2N6O22Si4/c1-55(2)85(87(101)97-63-29-25-59(93)26-30-63)99-89(103)69-51-73(119-65-37-21-57(22-38-65)19-17-47-123(107-5,108-6)109-7)79-81-75(121-67-41-33-61(34-42-67)95-45-49-125(113-11,114-12)115-13)53-71-78-72(92(106)100(91(71)105)86(56(3)4)88(102)98-64-31-27-60(94)28-32-64)54-76(122-68-43-35-62(36-44-68)96-46-50-126(116-14,117-15)118-16)82(84(78)81)80-74(52-70(90(99)104)77(69)83(79)80)120-66-39-23-58(24-40-66)20-18-48-124(110-8,111-9)112-10/h21-44,51-56,85-86,95-96H,17-20,45-50H2,1-16H3,(H,97,101)(H,98,102)
• InChIKey: BJNSBWYDEMQDLE-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 304.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.11
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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'}

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CO[Si](CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCC[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-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?

The InChIKey is BJNSBWYDEMQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H104Cl2N6O22Si4/c1-55(2)85(87(101)97-63-29-25-59(93)26-30-63)99-89(103)69-51-73(119-65-37-21-57(22-38-65)19-17-47-123(107-5,108-6)109-7)79-81-75(121-67-41-33-61(34-42-67)95-45-49-125(113-11,114-12)115-13)53-71-78-72(92(106)100(91(71)105)86(56(3)4)88(102)98-64-31-27-60(94)28-32-64)54-76(122-68-43-35-62(36-44-68)96-46-50-126(116-14,117-15)118-16)82(84(78)81)80-74(52-70(90(99)104)77(69)83(79)80)120-66-39-23-58(24-40-66)20-18-48-124(110-8,111-9)112-10/h21-44,51-56,85-86,95-96H,17-20,45-50H2,1-16H3,(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-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?

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 has a molecular weight of 1829.11 g/mol, XLogP of 18.93, 44 rotatable bonds, 4 hydrogen bond donors, and 24 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-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 is sourced from PubChem (CID 167564112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).