2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate

C74H54Cl2N8O14 — CID 166049752

IUPAC2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate
SMILES[C-]#[N+]c1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc([N+]#[C-])cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C7=O)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C3=O)cc1
InChIInChI=1S/C74H54Cl2N8O14/c1-37(2)29-53(67(85)81-25-27-93-73(91)39(5)75)83-69(87)49-31-55(95-45-17-9-41(35-77)10-18-45)61-62-56(96-46-19-11-42(36-78)12-20-46)32-50-60-52(72(90)84(70(50)88)54(30-38(3)4)68(86)82-26-28-94-74(92)40(6)76)34-58(98-48-23-15-44(80-8)16-24-48)64(66(60)62)63-57(33-51(71(83)89)59(49)65(61)63)97-47-21-13-43(79-7)14-22-47/h9-24,31-34,37-38,53-54H,5-6,25-30H2,1-4H3,(H,81,85)(H,82,86)
InChIKeySQXADYNWROLANJ-UHFFFAOYSA-N
MW1350.19 g/mol
LogP14.60
Rot. Bonds24

About 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate

2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate (PubChem CID 166049752) has the molecular formula C74H54Cl2N8O14 and a molecular weight of 1350.19 g/mol. Its IUPAC name is 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate
PubChem CID166049752
Molecular FormulaC74H54Cl2N8O14
Molecular Weight1350.19 g/mol
Exact Mass1348.31
IUPAC Name2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate
SMILES[C-]#[N+]c1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc([N+]#[C-])cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C7=O)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C3=O)cc1
InChIInChI=1S/C74H54Cl2N8O14/c1-37(2)29-53(67(85)81-25-27-93-73(91)39(5)75)83-69(87)49-31-55(95-45-17-9-41(35-77)10-18-45)61-62-56(96-46-19-11-42(36-78)12-20-46)32-50-60-52(72(90)84(70(50)88)54(30-38(3)4)68(86)82-26-28-94-74(92)40(6)76)34-58(98-48-23-15-44(80-8)16-24-48)64(66(60)62)63-57(33-51(71(83)89)59(49)65(61)63)97-47-21-13-43(79-7)14-22-47/h9-24,31-34,37-38,53-54H,5-6,25-30H2,1-4H3,(H,81,85)(H,82,86)
InChIKeySQXADYNWROLANJ-UHFFFAOYSA-N
XLogP14.60
TPSA278.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.19
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Analyze 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate?
The IUPAC name of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate (CID 166049752) is 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate.
What is the SMILES notation for 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate?
The canonical SMILES for 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate is [C-]#[N+]c1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc([N+]#[C-])cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C7=O)C(=O)N(C(CC(C)C)C(=O)NCCOC(=O)C(=C)Cl)C3=O)cc1.
What is the InChIKey of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate?
The InChIKey is SQXADYNWROLANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54Cl2N8O14/c1-37(2)29-53(67(85)81-25-27-93-73(91)39(5)75)83-69(87)49-31-55(95-45-17-9-41(35-77)10-18-45)61-62-56(96-46-19-11-42(36-78)12-20-46)32-50-60-52(72(90)84(70(50)88)54(30-38(3)4)68(86)82-26-28-94-74(92)40(6)76)34-58(98-48-23-15-44(80-8)16-24-48)64(66(60)62)63-57(33-51(71(83)89)59(49)65(61)63)97-47-21-13-43(79-7)14-22-47/h9-24,31-34,37-38,53-54H,5-6,25-30H2,1-4H3,(H,81,85)(H,82,86).
What are the key properties of 2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate?
2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate has a molecular weight of 1350.19 g/mol, XLogP of 14.60, 24 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-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-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-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 166049752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).