3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid

C89H125N21O22S — CID 130419683

About 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid

3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid (PubChem CID 130419683) has the molecular formula C89H125N21O22S and a molecular weight of 1873.17 g/mol. Its IUPAC name is 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid
• PubChem CID: 130419683
• Molecular Formula: C89H125N21O22S
• Molecular Weight: 1873.17 g/mol
• Exact Mass: 1871.90
• IUPAC Name: 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=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](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C89H125N21O22S/c1-5-7-22-67-81(124)99-58(21-15-33-90)77(120)105-66(76(119)96-45-72(93)113)47-133-48-73(114)97-62(37-49-26-28-52(111)29-27-49)87(130)108-35-14-13-24-68(108)82(125)103-64(41-75(117)118)88(131)109-36-16-25-69(109)83(126)104-65(42-92)80(123)100-60(30-31-74(115)116)86(129)110-46-53(112)40-71(110)84(127)101-61(38-50-43-94-56-19-11-9-17-54(50)56)79(122)98-59(32-34-91)78(121)102-63(39-51-44-95-57-20-12-10-18-55(51)57)85(128)107(4)70(23-8-6-2)89(132)106(67)3/h9-12,17-20,26-29,43-44,53,58-71,94-95,111-112H,5-8,13-16,21-25,30-42,45-48,90-92H2,1-4H3,(H2,93,113)(H,96,119)(H,97,114)(H,98,122)(H,99,124)(H,100,123)(H,101,127)(H,102,121)(H,103,125)(H,104,126)(H,105,120)(H,115,116)(H,117,118)/t53-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68?,69+,70+,71+/m1/s1
• InChIKey: DDXWZWFPUIXWQQ-VXYJKFMGSA-N
• XLogP: -3.15
• TPSA: 660.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.17
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid?

The IUPAC name of 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid (CID 130419683) is 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid.

What is the SMILES notation for 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid?

The canonical SMILES for 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=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](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid?

The InChIKey is DDXWZWFPUIXWQQ-VXYJKFMGSA-N. The full InChI is InChI=1S/C89H125N21O22S/c1-5-7-22-67-81(124)99-58(21-15-33-90)77(120)105-66(76(119)96-45-72(93)113)47-133-48-73(114)97-62(37-49-26-28-52(111)29-27-49)87(130)108-35-14-13-24-68(108)82(125)103-64(41-75(117)118)88(131)109-36-16-25-69(109)83(126)104-65(42-92)80(123)100-60(30-31-74(115)116)86(129)110-46-53(112)40-71(110)84(127)101-61(38-50-43-94-56-19-11-9-17-54(50)56)79(122)98-59(32-34-91)78(121)102-63(39-51-44-95-57-20-12-10-18-55(51)57)85(128)107(4)70(23-8-6-2)89(132)106(67)3/h9-12,17-20,26-29,43-44,53,58-71,94-95,111-112H,5-8,13-16,21-25,30-42,45-48,90-92H2,1-4H3,(H2,93,113)(H,96,119)(H,97,114)(H,98,122)(H,99,124)(H,100,123)(H,101,127)(H,102,121)(H,103,125)(H,104,126)(H,105,120)(H,115,116)(H,117,118)/t53-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68?,69+,70+,71+/m1/s1.

What are the key properties of 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid?

3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid has a molecular weight of 1873.17 g/mol, XLogP of -3.15, 26 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]-40-(3-aminopropyl)-34,37-dibutyl-4-(carboxymethyl)-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-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-16-yl]propanoic acid is sourced from PubChem (CID 130419683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).