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

C92H116N16O19S — CID 153056342

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

2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid (PubChem CID 153056342) has the molecular formula C92H116N16O19S and a molecular weight of 1782.10 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid
• PubChem CID: 153056342
• Molecular Formula: C92H116N16O19S
• Molecular Weight: 1782.10 g/mol
• Exact Mass: 1780.83
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-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)C[C@@H](Cc2ccncc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)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/C92H116N16O19S/c1-10-11-26-74-91(126)106(7)51-79(114)98-70(47-81(116)117)88(123)104-82(55(4)5)76(111)46-61(40-60-35-37-94-38-36-60)83(118)102-71(43-59-29-33-64(110)34-30-59)89(124)105(6)50-78(113)97-69(45-62-48-95-66-25-19-18-24-65(62)66)87(122)101-68(41-58-27-31-63(109)32-28-58)86(121)100-67(39-54(2)3)85(120)103-73(84(119)96-49-77(93)112)52-128-53-80(115)99-72(42-56-20-14-12-15-21-56)90(125)108(9)75(92(127)107(74)8)44-57-22-16-13-17-23-57/h12-25,27-38,48,54-55,61,67-75,82,95,109-110H,10-11,26,39-47,49-53H2,1-9H3,(H2,93,112)(H,96,119)(H,97,113)(H,98,114)(H,99,115)(H,100,121)(H,101,122)(H,102,118)(H,103,120)(H,104,123)(H,116,117)/t61-,67+,68+,69+,70+,71+,72+,73+,74+,75+,82+/m1/s1
• InChIKey: VIOLCJYULNTRML-LCEQIGBGSA-N
• XLogP: 2.47
• TPSA: 509.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.10
LogP ≤ 5	2.47
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,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid (CID 153056342) is 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid.

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

The canonical SMILES for 2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-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)C[C@@H](Cc2ccncc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)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,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid?

The InChIKey is VIOLCJYULNTRML-LCEQIGBGSA-N. The full InChI is InChI=1S/C92H116N16O19S/c1-10-11-26-74-91(126)106(7)51-79(114)98-70(47-81(116)117)88(123)104-82(55(4)5)76(111)46-61(40-60-35-37-94-38-36-60)83(118)102-71(43-59-29-33-64(110)34-30-59)89(124)105(6)50-78(113)97-69(45-62-48-95-66-25-19-18-24-65(62)66)87(122)101-68(41-58-27-31-63(109)32-28-58)86(121)100-67(39-54(2)3)85(120)103-73(84(119)96-49-77(93)112)52-128-53-80(115)99-72(42-56-20-14-12-15-21-56)90(125)108(9)75(92(127)107(74)8)44-57-22-16-13-17-23-57/h12-25,27-38,48,54-55,61,67-75,82,95,109-110H,10-11,26,39-47,49-53H2,1-9H3,(H2,93,112)(H,96,119)(H,97,113)(H,98,114)(H,99,115)(H,100,121)(H,101,122)(H,102,118)(H,103,120)(H,104,123)(H,116,117)/t61-,67+,68+,69+,70+,71+,72+,73+,74+,75+,82+/m1/s1.

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

2-[(5S,8S,11S,17S,20S,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid has a molecular weight of 1782.10 g/mol, XLogP of 2.47, 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,23R,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,25,28,31,34,37,40-dodecazacyclodotetracont-17-yl]acetic acid is sourced from PubChem (CID 153056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).