N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide

C90H80Cl2F6N8O12 — CID 166049815

IUPACN-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide
SMILESC=C(Cl)C(=O)NCCN(CCc1cncc(C)c1)C(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)N(CCNC(=O)C(=C)Cl)CCc1cncc(C)c1)C5=O
InChIInChI=1S/C90H80Cl2F6N8O12/c1-45-21-46(2)28-59(27-45)115-69-35-63-73-64(84(110)105(83(63)109)67(39-89(93,94)95)87(113)103(19-15-101-81(107)55(11)91)17-13-57-25-53(9)41-99-43-57)37-71(117-61-31-49(5)23-50(6)32-61)77-78-72(118-62-33-51(7)24-52(8)34-62)38-66-74-65(36-70(76(80(74)78)75(69)79(73)77)116-60-29-47(3)22-48(4)30-60)85(111)106(86(66)112)68(40-90(96,97)98)88(114)104(20-16-102-82(108)56(12)92)18-14-58-26-54(10)42-100-44-58/h21-38,41-44,67-68H,11-20,39-40H2,1-10H3,(H,101,107)(H,102,108)
InChIKeyVNGXECBOSKMMAH-UHFFFAOYSA-N
MW1650.57 g/mol
LogP18.49
Rot. Bonds28

About N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide

N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide (PubChem CID 166049815) has the molecular formula C90H80Cl2F6N8O12 and a molecular weight of 1650.57 g/mol. Its IUPAC name is N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide.

Molecular Properties

Compound NameN-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide
PubChem CID166049815
Molecular FormulaC90H80Cl2F6N8O12
Molecular Weight1650.57 g/mol
Exact Mass1648.52
IUPAC NameN-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide
SMILESC=C(Cl)C(=O)NCCN(CCc1cncc(C)c1)C(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)N(CCNC(=O)C(=C)Cl)CCc1cncc(C)c1)C5=O
InChIInChI=1S/C90H80Cl2F6N8O12/c1-45-21-46(2)28-59(27-45)115-69-35-63-73-64(84(110)105(83(63)109)67(39-89(93,94)95)87(113)103(19-15-101-81(107)55(11)91)17-13-57-25-53(9)41-99-43-57)37-71(117-61-31-49(5)23-50(6)32-61)77-78-72(118-62-33-51(7)24-52(8)34-62)38-66-74-65(36-70(76(80(74)78)75(69)79(73)77)116-60-29-47(3)22-48(4)30-60)85(111)106(86(66)112)68(40-90(96,97)98)88(114)104(20-16-102-82(108)56(12)92)18-14-58-26-54(10)42-100-44-58/h21-38,41-44,67-68H,11-20,39-40H2,1-10H3,(H,101,107)(H,102,108)
InChIKeyVNGXECBOSKMMAH-UHFFFAOYSA-N
XLogP18.49
TPSA236.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.57
LogP ≤ 518.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide?
The IUPAC name of N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide (CID 166049815) is N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide.
What is the SMILES notation for N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide?
The canonical SMILES for N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide is C=C(Cl)C(=O)NCCN(CCc1cncc(C)c1)C(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)N(CCNC(=O)C(=C)Cl)CCc1cncc(C)c1)C5=O.
What is the InChIKey of N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide?
The InChIKey is VNGXECBOSKMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H80Cl2F6N8O12/c1-45-21-46(2)28-59(27-45)115-69-35-63-73-64(84(110)105(83(63)109)67(39-89(93,94)95)87(113)103(19-15-101-81(107)55(11)91)17-13-57-25-53(9)41-99-43-57)37-71(117-61-31-49(5)23-50(6)32-61)77-78-72(118-62-33-51(7)24-52(8)34-62)38-66-74-65(36-70(76(80(74)78)75(69)79(73)77)116-60-29-47(3)22-48(4)30-60)85(111)106(86(66)112)68(40-90(96,97)98)88(114)104(20-16-102-82(108)56(12)92)18-14-58-26-54(10)42-100-44-58/h21-38,41-44,67-68H,11-20,39-40H2,1-10H3,(H,101,107)(H,102,108).
What are the key properties of N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide?
N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide has a molecular weight of 1650.57 g/mol, XLogP of 18.49, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroprop-2-enoylamino)ethyl]-2-[18-[1-[2-(2-chloroprop-2-enoylamino)ethyl-[2-(5-methyl-3-pyridinyl)ethyl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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]-4,4,4-trifluoro-N-[2-(5-methyl-3-pyridinyl)ethyl]butanamide is sourced from PubChem (CID 166049815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).