3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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

C96H104N6O12 — CID 167210888

About 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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

3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 167210888) has the molecular formula C96H104N6O12 and a molecular weight of 1533.92 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 Name: 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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: 167210888
• Molecular Formula: C96H104N6O12
• Molecular Weight: 1533.92 g/mol
• Exact Mass: 1532.77
• IUPAC Name: 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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
• SMILES: C=C(C)C(=O)NC1=CCC(NC(=O)C(C(C)C)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4C)c4c5c(Oc6ccc(C(C)(C)C)cc6C)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8C)c(c8c(Oc9ccc(C(C)(C)C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)NC2=CC(NC(=O)C(C)C)=CC2)C(C)C)C6=O)=C1
• InChI: InChI=1S/C96H104N6O12/c1-47(2)83(87(105)99-61-31-29-59(41-61)97-85(103)49(5)6)101-89(107)63-43-71(111-67-33-25-55(37-51(67)9)93(13,14)15)77-79-73(113-69-35-27-57(39-53(69)11)95(19,20)21)45-65-76-66(92(110)102(91(65)109)84(48(3)4)88(106)100-62-32-30-60(42-62)98-86(104)50(7)8)46-74(114-70-36-28-58(40-54(70)12)96(22,23)24)80(82(76)79)78-72(44-64(90(101)108)75(63)81(77)78)112-68-34-26-56(38-52(68)10)94(16,17)18/h25-30,33-48,50,83-84H,5,31-32H2,1-4,6-24H3,(H,97,103)(H,98,104)(H,99,105)(H,100,106)
• InChIKey: OGNFBXRIFIHQEA-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 228.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.92
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 167210888) is 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 C=C(C)C(=O)NC1=CCC(NC(=O)C(C(C)C)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4C)c4c5c(Oc6ccc(C(C)(C)C)cc6C)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8C)c(c8c(Oc9ccc(C(C)(C)C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)NC2=CC(NC(=O)C(C)C)=CC2)C(C)C)C6=O)=C1.

What is the InChIKey of 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 OGNFBXRIFIHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H104N6O12/c1-47(2)83(87(105)99-61-31-29-59(41-61)97-85(103)49(5)6)101-89(107)63-43-71(111-67-33-25-55(37-51(67)9)93(13,14)15)77-79-73(113-69-35-27-57(39-53(69)11)95(19,20)21)45-65-76-66(92(110)102(91(65)109)84(48(3)4)88(106)100-62-32-30-60(42-62)98-86(104)50(7)8)46-74(114-70-36-28-58(40-54(70)12)96(22,23)24)80(82(76)79)78-72(44-64(90(101)108)75(63)81(77)78)112-68-34-26-56(38-52(68)10)94(16,17)18/h25-30,33-48,50,83-84H,5,31-32H2,1-4,6-24H3,(H,97,103)(H,98,104)(H,99,105)(H,100,106).

What are the key properties of 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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?

3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 1533.92 g/mol, XLogP of 20.61, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-(2-methylpropanoylamino)cyclopenta-1,3-dien-1-yl]-2-[11,14,22,26-tetrakis(4-tert-butyl-2-methylphenoxy)-18-[3-methyl-1-[[3-(2-methylprop-2-enoylamino)cyclopenta-1,3-dien-1-yl]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 167210888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).