30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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

C90H129N23O18S — CID 123643305

About 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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

30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 123643305) has the molecular formula C90H129N23O18S and a molecular weight of 1853.23 g/mol. Its IUPAC name is 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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: 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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: 123643305
• Molecular Formula: C90H129N23O18S
• Molecular Weight: 1853.23 g/mol
• Exact Mass: 1851.96
• IUPAC Name: 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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)NC(CCN)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)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCN)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N(C)C(CCCC)CN1C
• InChI: InChI=1S/C90H129N23O18S/c1-9-11-18-56-45-109(6)72(23-12-10-2)84(125)102-64(30-32-92)81(122)108-71(79(120)98-44-76(94)117)47-132-48-77(118)100-68(35-52-25-27-57(114)28-26-52)87(128)110(7)51(5)78(119)105-70(40-75(93)116)89(130)112-33-17-24-73(112)85(126)104-66(38-55-43-95-49-99-55)83(124)106-67(34-50(3)4)90(131)113-46-58(115)39-74(113)86(127)103-65(36-53-41-96-61-21-15-13-19-59(53)61)82(123)101-63(29-31-91)80(121)107-69(88(129)111(56)8)37-54-42-97-62-22-16-14-20-60(54)62/h13-16,19-22,25-28,41-43,49-51,56,58,63-74,96-97,114-115H,9-12,17-18,23-24,29-40,44-48,91-92H2,1-8H3,(H2,93,116)(H2,94,117)(H,95,99)(H,98,120)(H,100,118)(H,101,123)(H,102,125)(H,103,127)(H,104,126)(H,105,119)(H,106,124)(H,107,121)(H,108,122)
• InChIKey: VLWKAVRFZHTYIF-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 614.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.23
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 123643305) is 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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)NC(CCN)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)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCN)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N(C)C(CCCC)CN1C.

What is the InChIKey of 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 VLWKAVRFZHTYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H129N23O18S/c1-9-11-18-56-45-109(6)72(23-12-10-2)84(125)102-64(30-32-92)81(122)108-71(79(120)98-44-76(94)117)47-132-48-77(118)100-68(35-52-25-27-57(114)28-26-52)87(128)110(7)51(5)78(119)105-70(40-75(93)116)89(130)112-33-17-24-73(112)85(126)104-66(38-55-43-95-49-99-55)83(124)106-67(34-50(3)4)90(131)113-46-58(115)39-74(113)86(127)103-65(36-53-41-96-61-21-15-13-19-59(53)61)82(123)101-63(29-31-91)80(121)107-69(88(129)111(56)8)37-54-42-97-62-22-16-14-20-60(54)62/h13-16,19-22,25-28,41-43,49-51,56,58,63-74,96-97,114-115H,9-12,17-18,23-24,29-40,44-48,91-92H2,1-8H3,(H2,93,116)(H2,94,117)(H,95,99)(H,98,120)(H,100,118)(H,101,123)(H,102,125)(H,103,127)(H,104,126)(H,105,119)(H,106,124)(H,107,121)(H,108,122).

What are the key properties of 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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?

30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 1853.23 g/mol, XLogP of -2.01, 25 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 30,42-bis(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,38,41,44,47-tridecaoxo-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 123643305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).