3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid

C94H120N16O19S — CID 123825535

About 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid

3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid (PubChem CID 123825535) has the molecular formula C94H120N16O19S and a molecular weight of 1810.15 g/mol. Its IUPAC name is 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid
• PubChem CID: 123825535
• Molecular Formula: C94H120N16O19S
• Molecular Weight: 1810.15 g/mol
• Exact Mass: 1808.86
• IUPAC Name: 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid
• SMILES: CCCCC1C(=O)N(C)CC(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H120N16O19S/c1-11-12-32-75-92(127)107(7)53-79(114)98-68(41-42-82(117)118)85(120)105-83(57(4)5)94(129)109(9)76(47-59-26-18-14-19-27-59)89(124)103-72(46-62-35-39-65(112)40-36-62)90(125)106(6)52-80(115)99-71(49-63-50-96-67-31-23-22-30-66(63)67)88(123)102-70(44-61-33-37-64(111)38-34-61)87(122)101-69(43-56(2)3)86(121)104-74(84(119)97-51-78(95)113)54-130-55-81(116)100-73(45-58-24-16-13-17-25-58)91(126)110(10)77(93(128)108(75)8)48-60-28-20-15-21-29-60/h13-31,33-40,50,56-57,68-77,83,96,111-112H,11-12,32,41-49,51-55H2,1-10H3,(H2,95,113)(H,97,119)(H,98,114)(H,99,115)(H,100,116)(H,101,122)(H,102,123)(H,103,124)(H,104,121)(H,105,120)(H,117,118)
• InChIKey: HXTZQZOTYXZNGY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 500.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.15
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The IUPAC name of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid (CID 123825535) is 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid.

What is the SMILES notation for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The canonical SMILES for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid is CCCCC1C(=O)N(C)CC(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The InChIKey is HXTZQZOTYXZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H120N16O19S/c1-11-12-32-75-92(127)107(7)53-79(114)98-68(41-42-82(117)118)85(120)105-83(57(4)5)94(129)109(9)76(47-59-26-18-14-19-27-59)89(124)103-72(46-62-35-39-65(112)40-36-62)90(125)106(6)52-80(115)99-71(49-63-50-96-67-31-23-22-30-66(63)67)88(123)102-70(44-61-33-37-64(111)38-34-61)87(122)101-69(43-56(2)3)86(121)104-74(84(119)97-51-78(95)113)54-130-55-81(116)100-73(45-58-24-16-13-17-25-58)91(126)110(10)77(93(128)108(75)8)48-60-28-20-15-21-29-60/h13-31,33-40,50,56-57,68-77,83,96,111-112H,11-12,32,41-49,51-55H2,1-10H3,(H2,95,113)(H,97,119)(H,98,114)(H,99,115)(H,100,116)(H,101,122)(H,102,123)(H,103,124)(H,104,121)(H,105,120)(H,117,118).

What are the key properties of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid has a molecular weight of 1810.15 g/mol, XLogP of 2.72, 24 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid is sourced from PubChem (CID 123825535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).