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

C90H104N4O16 — CID 166049647

IUPAC4-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
SMILESCCOCCC(C(=O)N(CC)CCOCC1CO1)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(CCOCC)C(=O)N(CC)CCOCC1CO1)C5=O
InChIInChI=1S/C90H104N4O16/c1-17-91(39-43-103-49-61-51-105-61)85(99)67(37-41-101-19-3)93-81(95)63-45-69(107-57-29-21-53(22-30-57)87(5,6)7)75-77-71(109-59-33-25-55(26-34-59)89(11,12)13)47-65-74-66(84(98)94(83(65)97)68(38-42-102-20-4)86(100)92(18-2)40-44-104-50-62-52-106-62)48-72(110-60-35-27-56(28-36-60)90(14,15)16)78(80(74)77)76-70(46-64(82(93)96)73(63)79(75)76)108-58-31-23-54(24-32-58)88(8,9)10/h21-36,45-48,61-62,67-68H,17-20,37-44,49-52H2,1-16H3
InChIKeyQROYCGSRWYCVAE-UHFFFAOYSA-N
MW1497.83 g/mol
LogP17.41
Rot. Bonds32

About 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

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 (PubChem CID 166049647) has the molecular formula C90H104N4O16 and a molecular weight of 1497.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID166049647
Molecular FormulaC90H104N4O16
Molecular Weight1497.83 g/mol
Exact Mass1496.74
IUPAC Name4-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
SMILESCCOCCC(C(=O)N(CC)CCOCC1CO1)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(CCOCC)C(=O)N(CC)CCOCC1CO1)C5=O
InChIInChI=1S/C90H104N4O16/c1-17-91(39-43-103-49-61-51-105-61)85(99)67(37-41-101-19-3)93-81(95)63-45-69(107-57-29-21-53(22-30-57)87(5,6)7)75-77-71(109-59-33-25-55(26-34-59)89(11,12)13)47-65-74-66(84(98)94(83(65)97)68(38-42-102-20-4)86(100)92(18-2)40-44-104-50-62-52-106-62)48-72(110-60-35-27-56(28-36-60)90(14,15)16)78(80(74)77)76-70(46-64(82(93)96)73(63)79(75)76)108-58-31-23-54(24-32-58)88(8,9)10/h21-36,45-48,61-62,67-68H,17-20,37-44,49-52H2,1-16H3
InChIKeyQROYCGSRWYCVAE-UHFFFAOYSA-N
XLogP17.41
TPSA214.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.83
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCC(C(=O)N(CC)CCOCC1CO1)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(CCOCC)C(=O)N(CC)CCOCC1CO1)C5=O.
What is the InChIKey of 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?
The InChIKey is QROYCGSRWYCVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H104N4O16/c1-17-91(39-43-103-49-61-51-105-61)85(99)67(37-41-101-19-3)93-81(95)63-45-69(107-57-29-21-53(22-30-57)87(5,6)7)75-77-71(109-59-33-25-55(26-34-59)89(11,12)13)47-65-74-66(84(98)94(83(65)97)68(38-42-102-20-4)86(100)92(18-2)40-44-104-50-62-52-106-62)48-72(110-60-35-27-56(28-36-60)90(14,15)16)78(80(74)77)76-70(46-64(82(93)96)73(63)79(75)76)108-58-31-23-54(24-32-58)88(8,9)10/h21-36,45-48,61-62,67-68H,17-20,37-44,49-52H2,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 1497.83 g/mol, XLogP of 17.41, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166049647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).