2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

C92H114N16O20S — CID 134213732

About 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (PubChem CID 134213732) has the molecular formula C92H114N16O20S and a molecular weight of 1796.08 g/mol. Its IUPAC name is 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
• PubChem CID: 134213732
• Molecular Formula: C92H114N16O20S
• Molecular Weight: 1796.08 g/mol
• Exact Mass: 1794.81
• IUPAC Name: 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-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@@H](C)OC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N1C)C2=O
• InChI: InChI=1S/C92H114N16O20S/c1-10-11-31-72-90(125)104(5)49-77(112)97-68(46-80(115)116)86(121)103-81(54(4)128-9)92(127)106(7)74(41-56-25-17-13-18-26-56)87(122)101-70-43-59-34-37-62(110)45-73(59)108(89(70)124)50-78(113)96-67(44-60-47-94-64-30-22-21-29-63(60)64)85(120)100-66(39-58-32-35-61(109)36-33-58)84(119)99-65(38-53(2)3)83(118)102-71(82(117)95-48-76(93)111)51-129-52-79(114)98-69(40-55-23-15-12-16-24-55)88(123)107(8)75(91(126)105(72)6)42-57-27-19-14-20-28-57/h12-30,32-37,45,47,53-54,65-72,74-75,81,94,109-110H,10-11,31,38-44,46,48-52H2,1-9H3,(H2,93,111)(H,95,117)(H,96,113)(H,97,112)(H,98,114)(H,99,119)(H,100,120)(H,101,122)(H,102,118)(H,103,121)(H,115,116)/t54-,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,81+/m1/s1
• InChIKey: WYIKFMXIPPOTSK-IVVZDTFNSA-N
• XLogP: 1.59
• TPSA: 509.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.08
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (CID 134213732) is 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-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@@H](C)OC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N1C)C2=O.

What is the InChIKey of 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The InChIKey is WYIKFMXIPPOTSK-IVVZDTFNSA-N. The full InChI is InChI=1S/C92H114N16O20S/c1-10-11-31-72-90(125)104(5)49-77(112)97-68(46-80(115)116)86(121)103-81(54(4)128-9)92(127)106(7)74(41-56-25-17-13-18-26-56)87(122)101-70-43-59-34-37-62(110)45-73(59)108(89(70)124)50-78(113)96-67(44-60-47-94-64-30-22-21-29-63(60)64)85(120)100-66(39-58-32-35-61(109)36-33-58)84(119)99-65(38-53(2)3)83(118)102-71(82(117)95-48-76(93)111)51-129-52-79(114)98-69(40-55-23-15-12-16-24-55)88(123)107(8)75(91(126)105(72)6)42-57-27-19-14-20-28-57/h12-30,32-37,45,47,53-54,65-72,74-75,81,94,109-110H,10-11,31,38-44,46,48-52H2,1-9H3,(H2,93,111)(H,95,117)(H,96,113)(H,97,112)(H,98,114)(H,99,119)(H,100,120)(H,101,122)(H,102,118)(H,103,121)(H,115,116)/t54-,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,81+/m1/s1.

What are the key properties of 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid has a molecular weight of 1796.08 g/mol, XLogP of 1.59, 22 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-7-[(1R)-1-methoxyethyl]-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid is sourced from PubChem (CID 134213732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).