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

C70H64N4O12 — CID 166050072

About 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

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 (PubChem CID 166050072) has the molecular formula C70H64N4O12 and a molecular weight of 1153.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166050072
• Molecular Formula: C70H64N4O12
• Molecular Weight: 1153.30 g/mol
• Exact Mass: 1152.45
• IUPAC Name: 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
• SMILES: Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCC2CO2)C7=O)C(=O)N(C(CC(C)C)C(=O)NCC2CO2)C3=O)cc1
• InChI: InChI=1S/C70H64N4O12/c1-35(2)25-51(65(75)71-31-45-33-81-45)73-67(77)47-27-53(83-41-17-9-37(5)10-18-41)59-61-55(85-43-21-13-39(7)14-22-43)29-49-58-50(70(80)74(69(49)79)52(26-36(3)4)66(76)72-32-46-34-82-46)30-56(86-44-23-15-40(8)16-24-44)62(64(58)61)60-54(84-42-19-11-38(6)12-20-42)28-48(68(73)78)57(47)63(59)60/h9-24,27-30,35-36,45-46,51-52H,25-26,31-34H2,1-8H3,(H,71,75)(H,72,76)
• InChIKey: GNFOQSHADPTSJL-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 194.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.30
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCC2CO2)C7=O)C(=O)N(C(CC(C)C)C(=O)NCC2CO2)C3=O)cc1.

What is the InChIKey of 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?

The InChIKey is GNFOQSHADPTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64N4O12/c1-35(2)25-51(65(75)71-31-45-33-81-45)73-67(77)47-27-53(83-41-17-9-37(5)10-18-41)59-61-55(85-43-21-13-39(7)14-22-43)29-49-58-50(70(80)74(69(49)79)52(26-36(3)4)66(76)72-32-46-34-82-46)30-56(86-44-23-15-40(8)16-24-44)62(64(58)61)60-54(84-42-19-11-38(6)12-20-42)28-48(68(73)78)57(47)63(59)60/h9-24,27-30,35-36,45-46,51-52H,25-26,31-34H2,1-8H3,(H,71,75)(H,72,76).

What are the key properties of 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?

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 has a molecular weight of 1153.30 g/mol, XLogP of 13.19, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166050072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).