2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate

C78H74Cl2N4O16 — CID 166049840

About 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate

2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate (PubChem CID 166049840) has the molecular formula C78H74Cl2N4O16 and a molecular weight of 1394.37 g/mol. Its IUPAC name is 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate
• PubChem CID: 166049840
• Molecular Formula: C78H74Cl2N4O16
• Molecular Weight: 1394.37 g/mol
• Exact Mass: 1392.45
• IUPAC Name: 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate
• SMILES: C=C(Cl)C(=O)OCCNC(=O)C(CCOCC)N1C(=O)c2cc(Oc3ccc(CC)cc3)c3c4c(Oc5ccc(CC)cc5)cc5c6c(cc(Oc7ccc(CC)cc7)c(c7c(Oc8ccc(CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCOCC)C(=O)NCCOC(=O)C(=C)Cl)C5=O
• InChI: InChI=1S/C78H74Cl2N4O16/c1-9-45-15-23-49(24-16-45)97-59-39-53-63-54(74(88)83(73(53)87)57(31-35-93-13-5)71(85)81-33-37-95-77(91)43(7)79)41-61(99-51-27-19-47(11-3)20-28-51)67-68-62(100-52-29-21-48(12-4)22-30-52)42-56-64-55(40-60(66(70(64)68)65(59)69(63)67)98-50-25-17-46(10-2)18-26-50)75(89)84(76(56)90)58(32-36-94-14-6)72(86)82-34-38-96-78(92)44(8)80/h15-30,39-42,57-58H,7-14,31-38H2,1-6H3,(H,81,85)(H,82,86)
• InChIKey: RMROJSLCVPGDGN-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 240.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.37
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate?

The IUPAC name of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate (CID 166049840) is 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate.

What is the SMILES notation for 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate?

The canonical SMILES for 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate is C=C(Cl)C(=O)OCCNC(=O)C(CCOCC)N1C(=O)c2cc(Oc3ccc(CC)cc3)c3c4c(Oc5ccc(CC)cc5)cc5c6c(cc(Oc7ccc(CC)cc7)c(c7c(Oc8ccc(CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCOCC)C(=O)NCCOC(=O)C(=C)Cl)C5=O.

What is the InChIKey of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate?

The InChIKey is RMROJSLCVPGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74Cl2N4O16/c1-9-45-15-23-49(24-16-45)97-59-39-53-63-54(74(88)83(73(53)87)57(31-35-93-13-5)71(85)81-33-37-95-77(91)43(7)79)41-61(99-51-27-19-47(11-3)20-28-51)67-68-62(100-52-29-21-48(12-4)22-30-52)42-56-64-55(40-60(66(70(64)68)65(59)69(63)67)98-50-25-17-46(10-2)18-26-50)75(89)84(76(56)90)58(32-36-94-14-6)72(86)82-34-38-96-78(92)44(8)80/h15-30,39-42,57-58H,7-14,31-38H2,1-6H3,(H,81,85)(H,82,86).

What are the key properties of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate?

2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate has a molecular weight of 1394.37 g/mol, XLogP of 14.76, 32 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-ethoxy-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-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]-4-ethoxybutanoyl]amino]ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 166049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).