3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid

C98H126N20O27S — CID 155614708

About 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid (PubChem CID 155614708) has the molecular formula C98H126N20O27S and a molecular weight of 2048.27 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid
• PubChem CID: 155614708
• Molecular Formula: C98H126N20O27S
• Molecular Weight: 2048.27 g/mol
• Exact Mass: 2046.88
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid
• SMILES: C=CCCC[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=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](CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C98H126N20O27S/c1-5-7-8-21-76-98(144)114(4)77(41-55-25-29-60(30-26-55)145-39-6-2)92(138)106-64(31-33-81(123)124)86(132)112-72(85(131)103-48-79(101)121)52-146-53-80(122)104-68(40-54-23-27-58(119)28-24-54)96(142)116-37-14-13-20-74(116)90(136)110-70(45-83(127)128)97(143)117-38-15-22-75(117)91(137)111-71(46-100)89(135)107-66(32-34-82(125)126)95(141)118-50-59(120)44-78(118)93(139)108-67(42-56-47-102-63-18-11-9-16-61(56)63)88(134)105-65(35-36-99)87(133)109-69(94(140)113(76)3)43-57-49-115(51-84(129)130)73-19-12-10-17-62(57)73/h5-6,9-12,16-19,23-30,47,49,59,64-72,74-78,102,119-120H,1-2,7-8,13-15,20-22,31-46,48,50-53,99-100H2,3-4H3,(H2,101,121)(H,103,131)(H,104,122)(H,105,134)(H,106,138)(H,107,135)(H,108,139)(H,109,133)(H,110,136)(H,111,137)(H,112,132)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t59-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77+,78+/m1/s1
• InChIKey: DAJWPUVCHUUKLU-ZZYVSSFQSA-N
• XLogP: -2.68
• TPSA: 707.29 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.27
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid (CID 155614708) is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid is C=CCCC[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=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](CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid?

The InChIKey is DAJWPUVCHUUKLU-ZZYVSSFQSA-N. The full InChI is InChI=1S/C98H126N20O27S/c1-5-7-8-21-76-98(144)114(4)77(41-55-25-29-60(30-26-55)145-39-6-2)92(138)106-64(31-33-81(123)124)86(132)112-72(85(131)103-48-79(101)121)52-146-53-80(122)104-68(40-54-23-27-58(119)28-24-54)96(142)116-37-14-13-20-74(116)90(136)110-70(45-83(127)128)97(143)117-38-15-22-75(117)91(137)111-71(46-100)89(135)107-66(32-34-82(125)126)95(141)118-50-59(120)44-78(118)93(139)108-67(42-56-47-102-63-18-11-9-16-61(56)63)88(134)105-65(35-36-99)87(133)109-69(94(140)113(76)3)43-57-49-115(51-84(129)130)73-19-12-10-17-62(57)73/h5-6,9-12,16-19,23-30,47,49,59,64-72,74-78,102,119-120H,1-2,7-8,13-15,20-22,31-46,48,50-53,99-100H2,3-4H3,(H2,101,121)(H,103,131)(H,104,122)(H,105,134)(H,106,138)(H,107,135)(H,108,139)(H,109,133)(H,110,136)(H,111,137)(H,112,132)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t59-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76+,77+,78+/m1/s1.

What are the key properties of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid?

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid has a molecular weight of 2048.27 g/mol, XLogP of -2.68, 31 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(2-carboxyethyl)-4-(carboxymethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-34-pent-4-enyl-37-[(4-prop-2-enoxyphenyl)methyl]-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid is sourced from PubChem (CID 155614708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).