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

C80H88N4O10S2 — CID 167319992

IUPACN-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
SMILESCCN(C)C(=O)C(CCSC)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(CCSC)C(=O)N(C)CC)C5=O
InChIInChI=1S/C80H88N4O10S2/c1-19-81(15)75(89)57(37-39-95-17)83-71(85)53-41-59(91-49-29-21-45(22-30-49)77(3,4)5)65-67-61(93-51-33-25-47(26-34-51)79(9,10)11)43-55-64-56(74(88)84(73(55)87)58(38-40-96-18)76(90)82(16)20-2)44-62(94-52-35-27-48(28-36-52)80(12,13)14)68(70(64)67)66-60(42-54(72(83)86)63(53)69(65)66)92-50-31-23-46(24-32-50)78(6,7)8/h21-36,41-44,57-58H,19-20,37-40H2,1-18H3
InChIKeyYIKGSHVGTOFQIQ-UHFFFAOYSA-N
MW1329.74 g/mol
LogP18.49
Rot. Bonds20

About 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

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 (PubChem CID 167319992) has the molecular formula C80H88N4O10S2 and a molecular weight of 1329.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167319992
Molecular FormulaC80H88N4O10S2
Molecular Weight1329.74 g/mol
Exact Mass1328.59
IUPAC NameN-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
SMILESCCN(C)C(=O)C(CCSC)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(CCSC)C(=O)N(C)CC)C5=O
InChIInChI=1S/C80H88N4O10S2/c1-19-81(15)75(89)57(37-39-95-17)83-71(85)53-41-59(91-49-29-21-45(22-30-49)77(3,4)5)65-67-61(93-51-33-25-47(26-34-51)79(9,10)11)43-55-64-56(74(88)84(73(55)87)58(38-40-96-18)76(90)82(16)20-2)44-62(94-52-35-27-48(28-36-52)80(12,13)14)68(70(64)67)66-60(42-54(72(83)86)63(53)69(65)66)92-50-31-23-46(24-32-50)78(6,7)8/h21-36,41-44,57-58H,19-20,37-40H2,1-18H3
InChIKeyYIKGSHVGTOFQIQ-UHFFFAOYSA-N
XLogP18.49
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.74
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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Related Compounds

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
N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-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-ethyl-4-methylsulfanylbutanamide
CID 167320148
11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-dioctadecyl-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-decaene-6,8,17,19-tetrone
CID 56641776
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
2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-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]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 166049947
N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)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-7-yl]-3-hydroxy-N-methylpropanamide
CID 167320057
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
[3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-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]hexanoate
CID 167210823
[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
N-(2-ethoxyethyl)-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[2-(2-ethoxyethylamino)-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 167319949
N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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-(1H-indol-2-yl)-N-methylpropanamide
CID 167320052
[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-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 166050014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)C(=O)C(CCSC)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(CCSC)C(=O)N(C)CC)C5=O.
What is the InChIKey of 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?
The InChIKey is YIKGSHVGTOFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88N4O10S2/c1-19-81(15)75(89)57(37-39-95-17)83-71(85)53-41-59(91-49-29-21-45(22-30-49)77(3,4)5)65-67-61(93-51-33-25-47(26-34-51)79(9,10)11)43-55-64-56(74(88)84(73(55)87)58(38-40-96-18)76(90)82(16)20-2)44-62(94-52-35-27-48(28-36-52)80(12,13)14)68(70(64)67)66-60(42-54(72(83)86)63(53)69(65)66)92-50-31-23-46(24-32-50)78(6,7)8/h21-36,41-44,57-58H,19-20,37-40H2,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1329.74 g/mol, XLogP of 18.49, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167319992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).