3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

C98H135N19O24S2 — CID 158785077

About 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (PubChem CID 158785077) has the molecular formula C98H135N19O24S2 and a molecular weight of 2027.40 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• PubChem CID: 158785077
• Molecular Formula: C98H135N19O24S2
• Molecular Weight: 2027.40 g/mol
• Exact Mass: 2025.94
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)(C)SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)NS(C)(=O)=O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C98H135N19O24S2/c1-10-12-24-74-90(132)106-68(41-55(3)4)89(131)110-84(85(100)127)98(5,6)142-54-81(122)103-70(42-56-29-31-61(118)32-30-56)95(137)115-39-19-18-27-75(115)92(134)109-72(48-83(125)126)96(138)116-40-20-28-76(116)91(133)107-69(43-57-36-38-101-49-57)88(130)105-67(33-34-82(123)124)94(136)117-52-62(119)47-78(117)79(120)46-58(44-59-50-102-65-23-16-14-21-63(59)65)86(128)104-66(35-37-99)87(129)108-71(93(135)113(8)77(25-13-11-2)97(139)112(74)7)45-60-51-114(53-80(121)111-143(9,140)141)73-26-17-15-22-64(60)73/h14-17,21-23,26,29-32,38,49-51,55,58,62,66-72,74-78,84,102,118-119H,10-13,18-20,24-25,27-28,33-37,39-48,52-54,99H2,1-9H3,(H2,100,127)(H,103,122)(H,104,128)(H,105,130)(H,106,132)(H,107,133)(H,108,129)(H,109,134)(H,110,131)(H,111,121)(H,123,124)(H,125,126)/t58-,62-,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77+,78+,84-/m1/s1
• InChIKey: IRONYYMXGAQRAY-CRQVGHDFSA-N
• XLogP: 1.25
• TPSA: 631.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.40
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (CID 158785077) is 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)(C)SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)NS(C)(=O)=O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The InChIKey is IRONYYMXGAQRAY-CRQVGHDFSA-N. The full InChI is InChI=1S/C98H135N19O24S2/c1-10-12-24-74-90(132)106-68(41-55(3)4)89(131)110-84(85(100)127)98(5,6)142-54-81(122)103-70(42-56-29-31-61(118)32-30-56)95(137)115-39-19-18-27-75(115)92(134)109-72(48-83(125)126)96(138)116-40-20-28-76(116)91(133)107-69(43-57-36-38-101-49-57)88(130)105-67(33-34-82(123)124)94(136)117-52-62(119)47-78(117)79(120)46-58(44-59-50-102-65-23-16-14-21-63(59)65)86(128)104-66(35-37-99)87(129)108-71(93(135)113(8)77(25-13-11-2)97(139)112(74)7)45-60-51-114(53-80(121)111-143(9,140)141)73-26-17-15-22-64(60)73/h14-17,21-23,26,29-32,38,49-51,55,58,62,66-72,74-78,84,102,118-119H,10-13,18-20,24-25,27-28,33-37,39-48,52-54,99H2,1-9H3,(H2,100,127)(H,103,122)(H,104,128)(H,105,130)(H,106,132)(H,107,133)(H,108,129)(H,109,134)(H,110,131)(H,111,121)(H,123,124)(H,125,126)/t58-,62-,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77+,78+,84-/m1/s1.

What are the key properties of 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid has a molecular weight of 2027.40 g/mol, XLogP of 1.25, 27 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-34,37-dibutyl-43-carbamoyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-31-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-33,36,44,44-tetramethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-13-(3H-pyrrol-4-ylmethyl)-45-thia-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 158785077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).