(3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C91H126N20O19S2 — CID 162136763

About (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 162136763) has the molecular formula C91H126N20O19S2 and a molecular weight of 1868.26 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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 162136763
• Molecular Formula: C91H126N20O19S2
• Molecular Weight: 1868.26 g/mol
• Exact Mass: 1866.89
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NC(CCCN)C(=O)C[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](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H126N20O19S2/c1-9-11-24-70-84(123)100-62(23-17-33-92)74(114)40-56(80(119)97-45-77(94)116)47-131-49-78(117)99-66(37-53-29-31-58(113)32-30-53)87(126)107(6)52(5)79(118)103-68(42-76(93)115)90(129)111-35-19-27-72(111)86(125)102-64(41-57-44-95-50-98-57)82(121)104-65(36-51(3)4)89(128)110-34-18-26-71(110)85(124)101-63(38-54-43-96-61-22-15-13-20-59(54)61)81(120)106-69(46-112)83(122)105-67(39-55-48-132-75-28-16-14-21-60(55)75)88(127)109(8)73(25-12-10-2)91(130)108(70)7/h13-16,20-22,28-32,43-44,48,50-52,56,62-73,96,112-113H,9-12,17-19,23-27,33-42,45-47,49,92H2,1-8H3,(H2,93,115)(H2,94,116)(H,95,98)(H,97,119)(H,99,117)(H,100,123)(H,101,124)(H,102,125)(H,103,118)(H,104,121)(H,105,122)(H,106,120)/t52-,56-,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: ZJJWOCSGTDNSBK-RJWGLNKESA-N
• XLogP: 0.40
• TPSA: 577.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.26
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 162136763) is (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NC(CCCN)C(=O)C[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](CO)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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is ZJJWOCSGTDNSBK-RJWGLNKESA-N. The full InChI is InChI=1S/C91H126N20O19S2/c1-9-11-24-70-84(123)100-62(23-17-33-92)74(114)40-56(80(119)97-45-77(94)116)47-131-49-78(117)99-66(37-53-29-31-58(113)32-30-53)87(126)107(6)52(5)79(118)103-68(42-76(93)115)90(129)111-35-19-27-72(111)86(125)102-64(41-57-44-95-50-98-57)82(121)104-65(36-51(3)4)89(128)110-34-18-26-71(110)85(124)101-63(38-54-43-96-61-22-15-13-20-59(54)61)81(120)106-69(46-112)83(122)105-67(39-55-48-132-75-28-16-14-21-60(55)75)88(127)109(8)73(25-12-10-2)91(130)108(70)7/h13-16,20-22,28-32,43-44,48,50-52,56,62-73,96,112-113H,9-12,17-19,23-27,33-42,45-47,49,92H2,1-8H3,(H2,93,115)(H2,94,116)(H,95,98)(H,97,119)(H,99,117)(H,100,123)(H,101,124)(H,102,125)(H,103,118)(H,104,121)(H,105,122)(H,106,120)/t52-,56-,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1868.26 g/mol, XLogP of 0.40, 25 rotatable bonds, 16 hydrogen bond donors, and 23 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)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-42-(hydroxymethyl)-21-[(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-1,4,7,13,16,19,22,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 162136763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).