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

C104H96N4O18 — CID 166049527

About 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

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 (PubChem CID 166049527) has the molecular formula C104H96N4O18 and a molecular weight of 1689.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166049527
• Molecular Formula: C104H96N4O18
• Molecular Weight: 1689.92 g/mol
• Exact Mass: 1688.67
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)N(c2ccc(OCC4CO4)cc2)c2ccc(OCC4CO4)cc2)C7=O)C(=O)N(CC(=O)N(c2ccc(OCC4CO4)cc2)c2ccc(OCC4CO4)cc2)C3=O)cc1
• InChI: InChI=1S/C104H96N4O18/c1-101(2,3)59-13-29-71(30-14-59)123-83-45-79-89-80(98(112)105(97(79)111)49-87(109)107(63-21-37-67(38-22-63)115-51-75-55-119-75)64-23-39-68(40-24-64)116-52-76-56-120-76)47-85(125-73-33-17-61(18-34-73)103(7,8)9)93-94-86(126-74-35-19-62(20-36-74)104(10,11)12)48-82-90-81(46-84(92(96(90)94)91(83)95(89)93)124-72-31-15-60(16-32-72)102(4,5)6)99(113)106(100(82)114)50-88(110)108(65-25-41-69(42-26-65)117-53-77-57-121-77)66-27-43-70(44-28-66)118-54-78-58-122-78/h13-48,75-78H,49-58H2,1-12H3
• InChIKey: RVNTWKSMZYAOBT-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 239.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.92
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)N(c2ccc(OCC4CO4)cc2)c2ccc(OCC4CO4)cc2)C7=O)C(=O)N(CC(=O)N(c2ccc(OCC4CO4)cc2)c2ccc(OCC4CO4)cc2)C3=O)cc1.

What is the InChIKey of 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?

The InChIKey is RVNTWKSMZYAOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H96N4O18/c1-101(2,3)59-13-29-71(30-14-59)123-83-45-79-89-80(98(112)105(97(79)111)49-87(109)107(63-21-37-67(38-22-63)115-51-75-55-119-75)64-23-39-68(40-24-64)116-52-76-56-120-76)47-85(125-73-33-17-61(18-34-73)103(7,8)9)93-94-86(126-74-35-19-62(20-36-74)104(10,11)12)48-82-90-81(46-84(92(96(90)94)91(83)95(89)93)124-72-31-15-60(16-32-72)102(4,5)6)99(113)106(100(82)114)50-88(110)108(65-25-41-69(42-26-65)117-53-77-57-121-77)66-27-43-70(44-28-66)118-54-78-58-122-78/h13-48,75-78H,49-58H2,1-12H3.

What are the key properties of 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?

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 has a molecular weight of 1689.92 g/mol, XLogP of 21.13, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166049527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).