2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide

C96H84N8O12 — CID 167210973

About 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide

2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide (PubChem CID 167210973) has the molecular formula C96H84N8O12 and a molecular weight of 1541.77 g/mol. Its IUPAC name is 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide
• PubChem CID: 167210973
• Molecular Formula: C96H84N8O12
• Molecular Weight: 1541.77 g/mol
• Exact Mass: 1540.62
• IUPAC Name: 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cccc(NC(=O)C(Cc2ccncc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccncc2)C(=O)Nc2cccc(NC(=O)C(=C)C)c2)C6=O)c1
• InChI: InChI=1S/C96H84N8O12/c1-51(2)59-19-27-67(28-20-59)113-77-47-71-81-72(94(110)103(93(71)109)75(43-57-35-39-97-40-36-57)91(107)101-65-17-13-15-63(45-65)99-89(105)55(9)10)49-79(115-69-31-23-61(24-32-69)53(5)6)85-86-80(116-70-33-25-62(26-34-70)54(7)8)50-74-82-73(48-78(84(88(82)86)83(77)87(81)85)114-68-29-21-60(22-30-68)52(3)4)95(111)104(96(74)112)76(44-58-37-41-98-42-38-58)92(108)102-66-18-14-16-64(46-66)100-90(106)56(11)12/h13-42,45-54,75-76H,9,11,43-44H2,1-8,10,12H3,(H,99,105)(H,100,106)(H,101,107)(H,102,108)
• InChIKey: IMEQHHUHMWDRCC-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 253.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.77
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide (CID 167210973) is 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(NC(=O)C(Cc2ccncc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccncc2)C(=O)Nc2cccc(NC(=O)C(=C)C)c2)C6=O)c1.

What is the InChIKey of 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide?

The InChIKey is IMEQHHUHMWDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H84N8O12/c1-51(2)59-19-27-67(28-20-59)113-77-47-71-81-72(94(110)103(93(71)109)75(43-57-35-39-97-40-36-57)91(107)101-65-17-13-15-63(45-65)99-89(105)55(9)10)49-79(115-69-31-23-61(24-32-69)53(5)6)85-86-80(116-70-33-25-62(26-34-70)54(7)8)50-74-82-73(48-78(84(88(82)86)83(77)87(81)85)114-68-29-21-60(22-30-68)52(3)4)95(111)104(96(74)112)76(44-58-37-41-98-42-38-58)92(108)102-66-18-14-16-64(46-66)100-90(106)56(11)12/h13-42,45-54,75-76H,9,11,43-44H2,1-8,10,12H3,(H,99,105)(H,100,106)(H,101,107)(H,102,108).

What are the key properties of 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide?

2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide has a molecular weight of 1541.77 g/mol, XLogP of 20.91, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[[2-[18-[1-[3-(2-methylprop-2-enoylamino)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-pyridin-4-ylpropanoyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167210973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).