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

C104H120N4O10 — CID 167320106

About 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

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 (PubChem CID 167320106) has the molecular formula C104H120N4O10 and a molecular weight of 1586.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167320106
• Molecular Formula: C104H120N4O10
• Molecular Weight: 1586.12 g/mol
• Exact Mass: 1584.90
• IUPAC Name: 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
• SMILES: CC(C)CC(C(=O)Nc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)Nc1ccccc1)C5=O
• InChI: InChI=1S/C104H120N4O10/c1-61(2)51-77(91(109)105-67-31-27-25-28-32-67)107-93(111)73-53-79(115-69-43-35-63(36-44-69)101(17,18)57-97(5,6)7)85-87-81(117-71-47-39-65(40-48-71)103(21,22)59-99(11,12)13)55-75-84-76(96(114)108(95(75)113)78(52-62(3)4)92(110)106-68-33-29-26-30-34-68)56-82(118-72-49-41-66(42-50-72)104(23,24)60-100(14,15)16)88(90(84)87)86-80(54-74(94(107)112)83(73)89(85)86)116-70-45-37-64(38-46-70)102(19,20)58-98(8,9)10/h25-50,53-56,61-62,77-78H,51-52,57-60H2,1-24H3,(H,105,109)(H,106,110)
• InChIKey: FYSNSBLOHPBHPJ-UHFFFAOYSA-N
• XLogP: 27.06
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1586.12
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CC(C(=O)Nc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)Nc1ccccc1)C5=O.

What is the InChIKey of 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?

The InChIKey is FYSNSBLOHPBHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H120N4O10/c1-61(2)51-77(91(109)105-67-31-27-25-28-32-67)107-93(111)73-53-79(115-69-43-35-63(36-44-69)101(17,18)57-97(5,6)7)85-87-81(117-71-47-39-65(40-48-71)103(21,22)59-99(11,12)13)55-75-84-76(96(114)108(95(75)113)78(52-62(3)4)92(110)106-68-33-29-26-30-34-68)56-82(118-72-49-41-66(42-50-72)104(23,24)60-100(14,15)16)88(90(84)87)86-80(54-74(94(107)112)83(73)89(85)86)116-70-45-37-64(38-46-70)102(19,20)58-98(8,9)10/h25-50,53-56,61-62,77-78H,51-52,57-60H2,1-24H3,(H,105,109)(H,106,110).

What are the key properties of 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?

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 has a molecular weight of 1586.12 g/mol, XLogP of 27.06, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167320106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).