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)-18,19,30,34,37-pentamethyl-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

C94H124N20O19S2 — CID 123515926

About 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)-18,19,30,34,37-pentamethyl-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

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)-18,19,30,34,37-pentamethyl-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 123515926) has the molecular formula C94H124N20O19S2 and a molecular weight of 1902.28 g/mol. Its IUPAC name is 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)-18,19,30,34,37-pentamethyl-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: 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)-18,19,30,34,37-pentamethyl-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: 123515926
• Molecular Formula: C94H124N20O19S2
• Molecular Weight: 1902.28 g/mol
• Exact Mass: 1900.88
• IUPAC Name: 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)-18,19,30,34,37-pentamethyl-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
• SMILES: CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H124N20O19S2/c1-10-12-23-73-87(126)101-53(5)81(120)109-72(83(122)99-47-79(96)118)49-134-50-80(119)102-69(40-56-30-34-61(116)35-31-56)90(129)110(7)54(6)82(121)106-71(44-78(95)117)93(132)114-37-19-26-75(114)89(128)105-67(43-59-46-97-51-100-59)86(125)107-68(38-52(3)4)92(131)113-36-18-25-74(113)88(127)104-66(41-57-45-98-64-22-16-14-20-62(57)64)85(124)103-65(39-55-28-32-60(115)33-29-55)84(123)108-70(42-58-48-135-77-27-17-15-21-63(58)77)91(130)112(9)76(24-13-11-2)94(133)111(73)8/h14-17,20-22,27-35,45-46,48,51-54,65-76,98,115-116H,10-13,18-19,23-26,36-44,47,49-50H2,1-9H3,(H2,95,117)(H2,96,118)(H,97,100)(H,99,122)(H,101,126)(H,102,119)(H,103,124)(H,104,127)(H,105,128)(H,106,121)(H,107,125)(H,108,123)(H,109,120)
• InChIKey: QXOQYCCPMBICMU-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 563.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.28
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 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)-18,19,30,34,37-pentamethyl-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 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)-18,19,30,34,37-pentamethyl-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 123515926) is 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)-18,19,30,34,37-pentamethyl-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 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)-18,19,30,34,37-pentamethyl-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 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)-18,19,30,34,37-pentamethyl-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 CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2csc3ccccc23)C(=O)N1C.

What is the InChIKey of 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)-18,19,30,34,37-pentamethyl-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 QXOQYCCPMBICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H124N20O19S2/c1-10-12-23-73-87(126)101-53(5)81(120)109-72(83(122)99-47-79(96)118)49-134-50-80(119)102-69(40-56-30-34-61(116)35-31-56)90(129)110(7)54(6)82(121)106-71(44-78(95)117)93(132)114-37-19-26-75(114)89(128)105-67(43-59-46-97-51-100-59)86(125)107-68(38-52(3)4)92(131)113-36-18-25-74(113)88(127)104-66(41-57-45-98-64-22-16-14-20-62(57)64)85(124)103-65(39-55-28-32-60(115)33-29-55)84(123)108-70(42-58-48-135-77-27-17-15-21-63(58)77)91(130)112(9)76(24-13-11-2)94(133)111(73)8/h14-17,20-22,27-35,45-46,48,51-54,65-76,98,115-116H,10-13,18-19,23-26,36-44,47,49-50H2,1-9H3,(H2,95,117)(H2,96,118)(H,97,100)(H,99,122)(H,101,126)(H,102,119)(H,103,124)(H,104,127)(H,105,128)(H,106,121)(H,107,125)(H,108,123)(H,109,120).

What are the key properties of 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)-18,19,30,34,37-pentamethyl-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?

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)-18,19,30,34,37-pentamethyl-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 1902.28 g/mol, XLogP of 1.55, 23 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-18,19,30,34,37-pentamethyl-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 123515926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).