2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

C92H117N17O19S — CID 130419751

About 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (PubChem CID 130419751) has the molecular formula C92H117N17O19S and a molecular weight of 1797.11 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid
• PubChem CID: 130419751
• Molecular Formula: C92H117N17O19S
• Molecular Weight: 1797.11 g/mol
• Exact Mass: 1795.84
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ncccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C92H117N17O19S/c1-11-12-30-72-90(126)106(7)51-77(114)98-68(47-79(116)117)86(122)104-80(55(4)5)92(128)108(9)73(44-57-25-18-14-19-26-57)87(123)102-69(43-60-33-37-63(111)38-34-60)88(124)105(6)50-76(113)97-67(46-61-48-95-81-64(61)29-22-39-94-81)85(121)101-66(41-59-31-35-62(110)36-32-59)84(120)100-65(40-54(2)3)83(119)103-71(82(118)96-49-75(93)112)52-129-53-78(115)99-70(42-56-23-16-13-17-24-56)89(125)109(10)74(91(127)107(72)8)45-58-27-20-15-21-28-58/h13-29,31-39,48,54-55,65-74,80,110-111H,11-12,30,40-47,49-53H2,1-10H3,(H2,93,112)(H,94,95)(H,96,118)(H,97,113)(H,98,114)(H,99,115)(H,100,120)(H,101,121)(H,102,123)(H,103,119)(H,104,122)(H,116,117)/t65-,66-,67?,68-,69-,70-,71-,72-,73-,74-,80-/m0/s1
• InChIKey: ULAWJRKCHMOQCQ-KYURQKAJSA-N
• XLogP: 1.72
• TPSA: 512.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.11
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (CID 130419751) is 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ncccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

The InChIKey is ULAWJRKCHMOQCQ-KYURQKAJSA-N. The full InChI is InChI=1S/C92H117N17O19S/c1-11-12-30-72-90(126)106(7)51-77(114)98-68(47-79(116)117)86(122)104-80(55(4)5)92(128)108(9)73(44-57-25-18-14-19-26-57)87(123)102-69(43-60-33-37-63(111)38-34-60)88(124)105(6)50-76(113)97-67(46-61-48-95-81-64(61)29-22-39-94-81)85(121)101-66(41-59-31-35-62(110)36-32-59)84(120)100-65(40-54(2)3)83(119)103-71(82(118)96-49-75(93)112)52-129-53-78(115)99-70(42-56-23-16-13-17-24-56)89(125)109(10)74(91(127)107(72)8)45-58-27-20-15-21-28-58/h13-29,31-39,48,54-55,65-74,80,110-111H,11-12,30,40-47,49-53H2,1-10H3,(H2,93,112)(H,94,95)(H,96,118)(H,97,113)(H,98,114)(H,99,115)(H,100,120)(H,101,121)(H,102,123)(H,103,119)(H,104,122)(H,116,117)/t65-,66-,67?,68-,69-,70-,71-,72-,73-,74-,80-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 1797.11 g/mol, XLogP of 1.72, 23 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,17S,20S,23S,26S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-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-32-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 130419751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).