2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid

C93H117FN16O18S — CID 123906968

About 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid

2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid (PubChem CID 123906968) has the molecular formula C93H117FN16O18S and a molecular weight of 1798.12 g/mol. Its IUPAC name is 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid.

Molecular Properties

• Compound Name: 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid
• PubChem CID: 123906968
• Molecular Formula: C93H117FN16O18S
• Molecular Weight: 1798.12 g/mol
• Exact Mass: 1796.84
• IUPAC Name: 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid
• SMILES: CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(F)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/C93H117FN16O18S/c1-11-12-32-74-91(126)107(7)52-79(114)99-70(48-81(116)117)87(122)105-82(56(4)5)93(128)109(9)75(45-58-26-18-14-19-27-58)88(123)103-71(44-60-33-37-63(94)38-34-60)89(124)106(6)51-78(113)98-69(47-62-49-96-66-31-23-22-30-65(62)66)86(121)102-68(42-61-35-39-64(111)40-36-61)85(120)101-67(41-55(2)3)84(119)104-73(83(118)97-50-77(95)112)53-129-54-80(115)100-72(43-57-24-16-13-17-25-57)90(125)110(10)76(92(127)108(74)8)46-59-28-20-15-21-29-59/h13-31,33-40,49,55-56,67-76,82,96,111H,11-12,32,41-48,50-54H2,1-10H3,(H2,95,112)(H,97,118)(H,98,113)(H,99,114)(H,100,115)(H,101,120)(H,102,121)(H,103,123)(H,104,119)(H,105,122)(H,116,117)
• InChIKey: WHGDIQYKSHJIQD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 479.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.12
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid?

The IUPAC name of 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid (CID 123906968) is 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid.

What is the SMILES notation for 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid?

The canonical SMILES for 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid is CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(F)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 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid?

The InChIKey is WHGDIQYKSHJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H117FN16O18S/c1-11-12-32-74-91(126)107(7)52-79(114)99-70(48-81(116)117)87(122)105-82(56(4)5)93(128)109(9)75(45-58-26-18-14-19-27-58)88(123)103-71(44-60-33-37-63(94)38-34-60)89(124)106(6)51-78(113)98-69(47-62-49-96-66-31-23-22-30-65(62)66)86(121)102-68(42-61-35-39-64(111)40-36-61)85(120)101-67(41-55(2)3)84(119)104-73(83(118)97-50-77(95)112)53-129-54-80(115)100-72(43-57-24-16-13-17-25-57)90(125)110(10)76(92(127)108(74)8)46-59-28-20-15-21-29-59/h13-31,33-40,49,55-56,67-76,82,96,111H,11-12,32,41-48,50-54H2,1-10H3,(H2,95,112)(H,97,118)(H,98,113)(H,99,114)(H,100,115)(H,101,120)(H,102,121)(H,103,123)(H,104,119)(H,105,122)(H,116,117).

What are the key properties of 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid?

2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid has a molecular weight of 1798.12 g/mol, XLogP of 2.76, 23 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-[(4-fluorophenyl)methyl]-35-[(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]acetic acid is sourced from PubChem (CID 123906968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).