2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate

C84H74N10O14 — CID 166049616

About 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate

2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 166049616) has the molecular formula C84H74N10O14 and a molecular weight of 1447.57 g/mol. Its IUPAC name is 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
• PubChem CID: 166049616
• Molecular Formula: C84H74N10O14
• Molecular Weight: 1447.57 g/mol
• Exact Mass: 1446.54
• IUPAC Name: 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN1CCN(C(=O)C(CC(C)C)N2C(=O)c3cc(Oc4cccc(C#N)c4)c4c5c(Oc6cccc(C#N)c6)cc6c7c(cc(Oc8cccc(C#N)c8)c(c8c(Oc9cccc(C#N)c9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)N2CCN(CCOC(=O)C(=C)C)CC2)C6=O)CC1
• InChI: InChI=1S/C84H74N10O14/c1-47(2)33-63(81(99)91-25-21-89(22-26-91)29-31-103-83(101)49(5)6)93-77(95)59-39-65(105-55-17-9-13-51(35-55)43-85)71-73-67(107-57-19-11-15-53(37-57)45-87)41-61-70-62(80(98)94(79(61)97)64(34-48(3)4)82(100)92-27-23-90(24-28-92)30-32-104-84(102)50(7)8)42-68(108-58-20-12-16-54(38-58)46-88)74(76(70)73)72-66(40-60(78(93)96)69(59)75(71)72)106-56-18-10-14-52(36-56)44-86/h9-20,35-42,47-48,63-64H,5,7,21-34H2,1-4,6,8H3
• InChIKey: VEZIPKBBHRBBMR-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 306.54 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.57
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate (CID 166049616) is 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1CCN(C(=O)C(CC(C)C)N2C(=O)c3cc(Oc4cccc(C#N)c4)c4c5c(Oc6cccc(C#N)c6)cc6c7c(cc(Oc8cccc(C#N)c8)c(c8c(Oc9cccc(C#N)c9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)N2CCN(CCOC(=O)C(=C)C)CC2)C6=O)CC1.

What is the InChIKey of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?

The InChIKey is VEZIPKBBHRBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H74N10O14/c1-47(2)33-63(81(99)91-25-21-89(22-26-91)29-31-103-83(101)49(5)6)93-77(95)59-39-65(105-55-17-9-13-51(35-55)43-85)71-73-67(107-57-19-11-15-53(37-57)45-87)41-61-70-62(80(98)94(79(61)97)64(34-48(3)4)82(100)92-27-23-90(24-28-92)30-32-104-84(102)50(7)8)42-68(108-58-20-12-16-54(38-58)46-88)74(76(70)73)72-66(40-60(78(93)96)69(59)75(71)72)106-56-18-10-14-52(36-56)44-86/h9-20,35-42,47-48,63-64H,5,7,21-34H2,1-4,6,8H3.

What are the key properties of 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate?

2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 1447.57 g/mol, XLogP of 12.94, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-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]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166049616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).