(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine

C84H108N4O4 — CID 134842861

IUPAC(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine
SMILESC[C@H](NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C84H108N4O4/c1-57(61-29-21-17-22-30-61)85-37-41-89-77-65-45-67-51-74(82(8,9)10)53-69(78(67)90-42-38-86-58(2)62-31-23-18-24-32-62)47-71-55-76(84(14,15)16)56-72(80(71)92-44-40-88-60(4)64-35-27-20-28-36-64)48-70-54-75(83(11,12)13)52-68(46-66(77)50-73(49-65)81(5,6)7)79(70)91-43-39-87-59(3)63-33-25-19-26-34-63/h17-36,49-60,85-88H,37-48H2,1-16H3/t57-,58+,59+,60-
InChIKeyKXANFOVOOKQTTE-JDXZRIGWSA-N
MW1237.81 g/mol
LogP18.47
Rot. Bonds24

About (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine

(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine (PubChem CID 134842861) has the molecular formula C84H108N4O4 and a molecular weight of 1237.81 g/mol. Its IUPAC name is (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine
PubChem CID134842861
Molecular FormulaC84H108N4O4
Molecular Weight1237.81 g/mol
Exact Mass1236.84
IUPAC Name(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine
SMILESC[C@H](NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C84H108N4O4/c1-57(61-29-21-17-22-30-61)85-37-41-89-77-65-45-67-51-74(82(8,9)10)53-69(78(67)90-42-38-86-58(2)62-31-23-18-24-32-62)47-71-55-76(84(14,15)16)56-72(80(71)92-44-40-88-60(4)64-35-27-20-28-36-64)48-70-54-75(83(11,12)13)52-68(46-66(77)50-73(49-65)81(5,6)7)79(70)91-43-39-87-59(3)63-33-25-19-26-34-63/h17-36,49-60,85-88H,37-48H2,1-16H3/t57-,58+,59+,60-
InChIKeyKXANFOVOOKQTTE-JDXZRIGWSA-N
XLogP18.47
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.81
LogP ≤ 518.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine with MolForge

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Related Compounds

(1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine
CID 11549982
(1S)-N-[2-[[39,41-bis(2-aminoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine
CID 11586245
5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101458676
N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 5248080
5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 50993925
(1S)-N-(2-naphthalen-1-yloxyethyl)-1-phenylethanamine
CID 2183529
N-[2-(4-ethoxyphenoxy)ethyl]-1-phenylethanamine
CID 112798597
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
CID 13496654
3-[2-(1-phenylethylamino)ethoxy]aniline
CID 112509070
trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]azanium
CID 102271512
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
3-naphthalen-1-yloxy-N-[(1S)-1-phenylethyl]propan-1-amine
CID 2183626

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine?
The IUPAC name of (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine (CID 134842861) is (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine?
The canonical SMILES for (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine is C[C@H](NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCN[C@H](C)c1ccccc1)C2)c1ccccc1.
What is the InChIKey of (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine?
The InChIKey is KXANFOVOOKQTTE-JDXZRIGWSA-N. The full InChI is InChI=1S/C84H108N4O4/c1-57(61-29-21-17-22-30-61)85-37-41-89-77-65-45-67-51-74(82(8,9)10)53-69(78(67)90-42-38-86-58(2)62-31-23-18-24-32-62)47-71-55-76(84(14,15)16)56-72(80(71)92-44-40-88-60(4)64-35-27-20-28-36-64)48-70-54-75(83(11,12)13)52-68(46-66(77)50-73(49-65)81(5,6)7)79(70)91-43-39-87-59(3)63-33-25-19-26-34-63/h17-36,49-60,85-88H,37-48H2,1-16H3/t57-,58+,59+,60-.
What are the key properties of (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine?
(1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine has a molecular weight of 1237.81 g/mol, XLogP of 18.47, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-27-[2-[[(1R)-1-phenylethyl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]ethanamine is sourced from PubChem (CID 134842861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).