7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate

C67H81N5O5 — CID 159394273

IUPAC7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
SMILESC=CC1=C(/C)C(N)=CC2=NC(C3=c4[nH]/c(c(C)c4C(=O)C3)=C\C3=C(CC)C(C)C(=N3)/C=C/1C)[C@@H](CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c3ccccc3)c3ccc(OCCN(C)C)cc3)cc1)[C@@H]2C
InChIInChI=1S/C67H81N5O5/c1-11-52-42(4)38-58-44(6)53(12-2)61(69-58)41-60-46(8)64-62(73)39-56(67(64)71-60)66-55(45(7)59(70-66)40-57(68)43(52)5)32-33-63(74)77-36-21-16-14-15-20-35-75-50-28-24-48(25-29-50)65(54(13-3)47-22-18-17-19-23-47)49-26-30-51(31-27-49)76-37-34-72(9)10/h11,17-19,22-31,38,40-41,44-45,55,66,71H,1,12-16,20-21,32-37,39,68H2,2-10H3/b42-38+,52-43+,57-40?,60-41-,65-54-/t44?,45-,55-,66?/m0/s1
InChIKeyZACYPWCFXNXSNM-MCTUYRMVSA-N
MW1036.41 g/mol
LogP12.64
Rot. Bonds22

About 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate

7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate (PubChem CID 159394273) has the molecular formula C67H81N5O5 and a molecular weight of 1036.41 g/mol. Its IUPAC name is 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate.

Molecular Properties

Compound Name7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
PubChem CID159394273
Molecular FormulaC67H81N5O5
Molecular Weight1036.41 g/mol
Exact Mass1035.62
IUPAC Name7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
SMILESC=CC1=C(/C)C(N)=CC2=NC(C3=c4[nH]/c(c(C)c4C(=O)C3)=C\C3=C(CC)C(C)C(=N3)/C=C/1C)[C@@H](CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c3ccccc3)c3ccc(OCCN(C)C)cc3)cc1)[C@@H]2C
InChIInChI=1S/C67H81N5O5/c1-11-52-42(4)38-58-44(6)53(12-2)61(69-58)41-60-46(8)64-62(73)39-56(67(64)71-60)66-55(45(7)59(70-66)40-57(68)43(52)5)32-33-63(74)77-36-21-16-14-15-20-35-75-50-28-24-48(25-29-50)65(54(13-3)47-22-18-17-19-23-47)49-26-30-51(31-27-49)76-37-34-72(9)10/h11,17-19,22-31,38,40-41,44-45,55,66,71H,1,12-16,20-21,32-37,39,68H2,2-10H3/b42-38+,52-43+,57-40?,60-41-,65-54-/t44?,45-,55-,66?/m0/s1
InChIKeyZACYPWCFXNXSNM-MCTUYRMVSA-N
XLogP12.64
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.41
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate with MolForge

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Related Compounds

7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,18Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 58630822
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14Z,18Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 136174398
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
CID 135428913
8-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]octyl 3-[(8Z,14Z,18Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 135522255
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
CID 158706462

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate?
The IUPAC name of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate (CID 159394273) is 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate.
What is the SMILES notation for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate?
The canonical SMILES for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate is C=CC1=C(/C)C(N)=CC2=NC(C3=c4[nH]/c(c(C)c4C(=O)C3)=C\C3=C(CC)C(C)C(=N3)/C=C/1C)[C@@H](CCC(=O)OCCCCCCCOc1ccc(/C(=C(\CC)c3ccccc3)c3ccc(OCCN(C)C)cc3)cc1)[C@@H]2C.
What is the InChIKey of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate?
The InChIKey is ZACYPWCFXNXSNM-MCTUYRMVSA-N. The full InChI is InChI=1S/C67H81N5O5/c1-11-52-42(4)38-58-44(6)53(12-2)61(69-58)41-60-46(8)64-62(73)39-56(67(64)71-60)66-55(45(7)59(70-66)40-57(68)43(52)5)32-33-63(74)77-36-21-16-14-15-20-35-75-50-28-24-48(25-29-50)65(54(13-3)47-22-18-17-19-23-47)49-26-30-51(31-27-49)76-37-34-72(9)10/h11,17-19,22-31,38,40-41,44-45,55,66,71H,1,12-16,20-21,32-37,39,68H2,2-10H3/b42-38+,52-43+,57-40?,60-41-,65-54-/t44?,45-,55-,66?/m0/s1.
What are the key properties of 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate?
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate has a molecular weight of 1036.41 g/mol, XLogP of 12.64, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-[(8Z,14E,16Z,21S,22S)-18-amino-16-ethenyl-11-ethyl-12,15,17,21,25-pentamethyl-4-oxo-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-2(6),5(25),8,10,13(24),14,16,18,20(23)-nonaen-22-yl]propanoate is sourced from PubChem (CID 159394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).