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

C92H92N4O14 — CID 166049830

IUPACN-[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
SMILESCCCC(C(=O)Nc1ccc(OCC2CO2)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1ccc(OCC2CO2)cc1)C5=O
InChIInChI=1S/C92H92N4O14/c1-15-17-69(83(97)93-55-27-39-57(40-28-55)103-47-63-49-105-63)95-85(99)65-43-71(107-59-31-19-51(20-32-59)89(3,4)5)77-79-73(109-61-35-23-53(24-36-61)91(9,10)11)45-67-76-68(88(102)96(87(67)101)70(18-16-2)84(98)94-56-29-41-58(42-30-56)104-48-64-50-106-64)46-74(110-62-37-25-54(26-38-62)92(12,13)14)80(82(76)79)78-72(44-66(86(95)100)75(65)81(77)78)108-60-33-21-52(22-34-60)90(6,7)8/h19-46,63-64,69-70H,15-18,47-50H2,1-14H3,(H,93,97)(H,94,98)
InChIKeyGKZXBNXOVFBFGZ-UHFFFAOYSA-N
MW1477.76 g/mol
LogP20.46
Rot. Bonds24

About 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

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 (PubChem CID 166049830) has the molecular formula C92H92N4O14 and a molecular weight of 1477.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166049830
Molecular FormulaC92H92N4O14
Molecular Weight1477.76 g/mol
Exact Mass1476.66
IUPAC NameN-[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
SMILESCCCC(C(=O)Nc1ccc(OCC2CO2)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1ccc(OCC2CO2)cc1)C5=O
InChIInChI=1S/C92H92N4O14/c1-15-17-69(83(97)93-55-27-39-57(40-28-55)103-47-63-49-105-63)95-85(99)65-43-71(107-59-31-19-51(20-32-59)89(3,4)5)77-79-73(109-61-35-23-53(24-36-61)91(9,10)11)45-67-76-68(88(102)96(87(67)101)70(18-16-2)84(98)94-56-29-41-58(42-30-56)104-48-64-50-106-64)46-74(110-62-37-25-54(26-38-62)92(12,13)14)80(82(76)79)78-72(44-66(86(95)100)75(65)81(77)78)108-60-33-21-52(22-34-60)90(6,7)8/h19-46,63-64,69-70H,15-18,47-50H2,1-14H3,(H,93,97)(H,94,98)
InChIKeyGKZXBNXOVFBFGZ-UHFFFAOYSA-N
XLogP20.46
TPSA213.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.76
LogP ≤ 520.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-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]pentanoate
CID 166049925
oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-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 166049869
N,N-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[4-(oxiran-2-ylmethoxy)-N-[4-(oxiran-2-ylmethoxy)phenyl]anilino]-2-oxoethyl]-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]acetamide
CID 166049527
4-ethoxy-N-ethyl-N-[2-(oxiran-2-ylmethoxy)ethyl]-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-ethoxy-1-[ethyl-[2-(oxiran-2-ylmethoxy)ethyl]amino]-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]butanamide
CID 166049647
2-[18-[1-(3-chloroanilino)-1-oxopentan-2-yl]-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]-N-(3-chlorophenyl)pentanamide
CID 167319953
2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 166049914
N-tert-butyl-2-[18-[1-(tert-butylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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 167320120
2-[18-(1-anilino-4-methyl-1-oxopentan-2-yl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)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]-4-methyl-N-phenylpentanamide
CID 167320106
4-methyl-2-[18-[4-methyl-1-(oxiran-2-ylmethylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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]-N-(oxiran-2-ylmethyl)pentanamide
CID 166050072
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-(oxiran-2-ylmethylamino)ethyl 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-[2-(oxiran-2-ylmethylamino)ethoxy]-2-oxoethyl]-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]acetate
CID 166050093
N-ethyl-N-methyl-4-methylsulfanyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[ethyl(methyl)amino]-4-methylsulfanyl-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]butanamide
CID 167319992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C(=O)Nc1ccc(OCC2CO2)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC)C(=O)Nc1ccc(OCC2CO2)cc1)C5=O.
What is the InChIKey of 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?
The InChIKey is GKZXBNXOVFBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H92N4O14/c1-15-17-69(83(97)93-55-27-39-57(40-28-55)103-47-63-49-105-63)95-85(99)65-43-71(107-59-31-19-51(20-32-59)89(3,4)5)77-79-73(109-61-35-23-53(24-36-61)91(9,10)11)45-67-76-68(88(102)96(87(67)101)70(18-16-2)84(98)94-56-29-41-58(42-30-56)104-48-64-50-106-64)46-74(110-62-37-25-54(26-38-62)92(12,13)14)80(82(76)79)78-72(44-66(86(95)100)75(65)81(77)78)108-60-33-21-52(22-34-60)90(6,7)8/h19-46,63-64,69-70H,15-18,47-50H2,1-14H3,(H,93,97)(H,94,98).
What are the key properties of 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?
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 has a molecular weight of 1477.76 g/mol, XLogP of 20.46, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166049830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).