(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C93H122N20O19S2 — CID 134213655

IUPAC(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
InChIInChI=1S/C93H122N20O19S2/c1-9-11-22-72-86(125)99-47-79(118)102-71(82(121)98-46-78(95)117)49-133-50-80(119)101-68(39-55-29-33-60(115)34-30-55)89(128)109(6)53(5)81(120)106-70(43-77(94)116)92(131)113-36-18-25-74(113)88(127)105-66(42-58-45-96-51-100-58)85(124)107-67(37-52(3)4)91(130)112-35-17-24-73(112)87(126)104-65(40-56-44-97-63-21-15-13-19-61(56)63)84(123)103-64(38-54-27-31-59(114)32-28-54)83(122)108-69(41-57-48-134-76-26-16-14-20-62(57)76)90(129)111(8)75(23-12-10-2)93(132)110(72)7/h13-16,19-21,26-34,44-45,48,51-53,64-75,97,114-115H,9-12,17-18,22-25,35-43,46-47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,98,121)(H,99,125)(H,101,119)(H,102,118)(H,103,123)(H,104,126)(H,105,127)(H,106,120)(H,107,124)(H,108,122)/t53-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyOAXGUYPPLQIDMB-UIUKAYJVSA-N
MW1888.25 g/mol
LogP1.16
Rot. Bonds23

About (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 134213655) has the molecular formula C93H122N20O19S2 and a molecular weight of 1888.25 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
PubChem CID134213655
Molecular FormulaC93H122N20O19S2
Molecular Weight1888.25 g/mol
Exact Mass1886.86
IUPAC Name(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
InChIInChI=1S/C93H122N20O19S2/c1-9-11-22-72-86(125)99-47-79(118)102-71(82(121)98-46-78(95)117)49-133-50-80(119)101-68(39-55-29-33-60(115)34-30-55)89(128)109(6)53(5)81(120)106-70(43-77(94)116)92(131)113-36-18-25-74(113)88(127)105-66(42-58-45-96-51-100-58)85(124)107-67(37-52(3)4)91(130)112-35-17-24-73(112)87(126)104-65(40-56-44-97-63-21-15-13-19-61(56)63)84(123)103-64(38-54-27-31-59(114)32-28-54)83(122)108-69(41-57-48-134-76-26-16-14-20-62(57)76)90(129)111(8)75(23-12-10-2)93(132)110(72)7/h13-16,19-21,26-34,44-45,48,51-53,64-75,97,114-115H,9-12,17-18,22-25,35-43,46-47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,98,121)(H,99,125)(H,101,119)(H,102,118)(H,103,123)(H,104,126)(H,105,127)(H,106,120)(H,107,124)(H,108,122)/t53-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyOAXGUYPPLQIDMB-UIUKAYJVSA-N
XLogP1.16
TPSA563.66 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.25
LogP ≤ 51.16
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Analyze (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?
The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 134213655) is (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.
What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?
The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?
The InChIKey is OAXGUYPPLQIDMB-UIUKAYJVSA-N. The full InChI is InChI=1S/C93H122N20O19S2/c1-9-11-22-72-86(125)99-47-79(118)102-71(82(121)98-46-78(95)117)49-133-50-80(119)101-68(39-55-29-33-60(115)34-30-55)89(128)109(6)53(5)81(120)106-70(43-77(94)116)92(131)113-36-18-25-74(113)88(127)105-66(42-58-45-96-51-100-58)85(124)107-67(37-52(3)4)91(130)112-35-17-24-73(112)87(126)104-65(40-56-44-97-63-21-15-13-19-61(56)63)84(123)103-64(38-54-27-31-59(114)32-28-54)83(122)108-69(41-57-48-134-76-26-16-14-20-62(57)76)90(129)111(8)75(23-12-10-2)93(132)110(72)7/h13-16,19-21,26-34,44-45,48,51-53,64-75,97,114-115H,9-12,17-18,22-25,35-43,46-47,49-50H2,1-8H3,(H2,94,116)(H2,95,117)(H,96,100)(H,98,121)(H,99,125)(H,101,119)(H,102,118)(H,103,123)(H,104,126)(H,105,127)(H,106,120)(H,107,124)(H,108,122)/t53-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.
What are the key properties of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?
(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1888.25 g/mol, XLogP of 1.16, 23 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 134213655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).