30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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

C88H123N23O21S — CID 123734896

About 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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 123734896) has the molecular formula C88H123N23O21S and a molecular weight of 1871.16 g/mol. Its IUPAC name is 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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: 123734896
• Molecular Formula: C88H123N23O21S
• Molecular Weight: 1871.16 g/mol
• Exact Mass: 1869.90
• IUPAC Name: 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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)N(C)C(CCCC)C(=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(CCC(N)=O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H123N23O21S/c1-7-9-20-67-81(125)99-58(29-30-89)77(121)106-66(76(120)96-41-73(92)117)44-133-45-74(118)98-62(32-48-23-25-52(113)26-24-48)84(128)107(4)47(3)75(119)103-64(37-72(91)116)87(131)110-31-15-22-68(110)82(126)102-61(35-51-40-93-46-97-51)79(123)100-59(27-28-71(90)115)86(130)111-42-53(114)36-70(111)83(127)101-60(33-49-38-94-56-18-13-11-16-54(49)56)78(122)105-65(43-112)80(124)104-63(34-50-39-95-57-19-14-12-17-55(50)57)85(129)109(6)69(21-10-8-2)88(132)108(67)5/h11-14,16-19,23-26,38-40,46-47,53,58-70,88,94-95,112-114,132H,7-10,15,20-22,27-37,41-45,89H2,1-6H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,97)(H,96,120)(H,98,118)(H,99,125)(H,100,123)(H,101,127)(H,102,126)(H,103,119)(H,104,124)(H,105,122)(H,106,121)
• InChIKey: CYCBEMDAWMXNBW-UHFFFAOYSA-N
• XLogP: -4.83
• TPSA: 671.95 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.16
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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 123734896) is 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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)N(C)C(CCCC)C(=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(CCC(N)=O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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 CYCBEMDAWMXNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H123N23O21S/c1-7-9-20-67-81(125)99-58(29-30-89)77(121)106-66(76(120)96-41-73(92)117)44-133-45-74(118)98-62(32-48-23-25-52(113)26-24-48)84(128)107(4)47(3)75(119)103-64(37-72(91)116)87(131)110-31-15-22-68(110)82(126)102-61(35-51-40-93-46-97-51)79(123)100-59(27-28-71(90)115)86(130)111-42-53(114)36-70(111)83(127)101-60(33-49-38-94-56-18-13-11-16-54(49)56)78(122)105-65(43-112)80(124)104-63(34-50-39-95-57-19-14-12-17-55(50)57)85(129)109(6)69(21-10-8-2)88(132)108(67)5/h11-14,16-19,23-26,38-40,46-47,53,58-70,88,94-95,112-114,132H,7-10,15,20-22,27-37,41-45,89H2,1-6H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,97)(H,96,120)(H,98,118)(H,99,125)(H,100,123)(H,101,127)(H,102,126)(H,103,119)(H,104,124)(H,105,122)(H,106,121).

What are the key properties of 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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 1871.16 g/mol, XLogP of -4.83, 25 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(2-aminoethyl)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-35,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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 123734896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).