3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid

C87H119N19O21S — CID 159333611

About 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid

3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid (PubChem CID 159333611) has the molecular formula C87H119N19O21S and a molecular weight of 1799.09 g/mol. Its IUPAC name is 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid
• PubChem CID: 159333611
• Molecular Formula: C87H119N19O21S
• Molecular Weight: 1799.09 g/mol
• Exact Mass: 1797.85
• IUPAC Name: 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid
• SMILES: CCCC[C@@H]1C(=O)N(C)[C@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC2C(=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)N2CCCC2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H119N19O21S/c1-6-8-21-65-79(119)94-48(3)75(115)101-64(77(117)93-45-71(90)109)46-128-47-72(110)95-60(37-49-26-28-53(107)29-27-49)85(125)105-35-15-24-67(105)81(121)99-62(41-74(113)114)86(126)106-36-16-25-68(106)82(122)100-63(42-89)78(118)96-58(30-31-73(111)112)84(124)104-34-14-23-66(104)80(120)97-59(38-51-43-91-56-19-12-10-17-54(51)56)70(108)40-50(32-33-88)76(116)98-61(39-52-44-92-57-20-13-11-18-55(52)57)83(123)103(5)69(22-9-7-2)87(127)102(65)4/h10-13,17-20,26-29,43-44,48,50,58-69,91-92,107H,6-9,14-16,21-25,30-42,45-47,88-89H2,1-5H3,(H2,90,109)(H,93,117)(H,94,119)(H,95,110)(H,96,118)(H,97,120)(H,98,116)(H,99,121)(H,100,122)(H,101,115)(H,111,112)(H,113,114)/t48-,50+,58-,59+,60-,61-,62+,63+,64+,65+,66?,67?,68-,69+/m0/s1
• InChIKey: LFGDILQWMDGKDM-KGBZKUPPSA-N
• XLogP: -1.14
• TPSA: 602.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.09
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid (CID 159333611) is 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid is CCCC[C@@H]1C(=O)N(C)[C@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC2C(=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)N2CCCC2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid?

The InChIKey is LFGDILQWMDGKDM-KGBZKUPPSA-N. The full InChI is InChI=1S/C87H119N19O21S/c1-6-8-21-65-79(119)94-48(3)75(115)101-64(77(117)93-45-71(90)109)46-128-47-72(110)95-60(37-49-26-28-53(107)29-27-49)85(125)105-35-15-24-67(105)81(121)99-62(41-74(113)114)86(126)106-36-16-25-68(106)82(122)100-63(42-89)78(118)96-58(30-31-73(111)112)84(124)104-34-14-23-66(104)80(120)97-59(38-51-43-91-56-19-12-10-17-54(51)56)70(108)40-50(32-33-88)76(116)98-61(39-52-44-92-57-20-13-11-18-55(52)57)83(123)103(5)69(22-9-7-2)87(127)102(65)4/h10-13,17-20,26-29,43-44,48,50,58-69,91-92,107H,6-9,14-16,21-25,30-42,45-47,88-89H2,1-5H3,(H2,90,109)(H,93,117)(H,94,119)(H,95,110)(H,96,118)(H,97,120)(H,98,116)(H,99,121)(H,100,122)(H,101,115)(H,111,112)(H,113,114)/t48-,50+,58-,59+,60-,61-,62+,63+,64+,65+,66?,67?,68-,69+/m0/s1.

What are the key properties of 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid?

3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid has a molecular weight of 1799.09 g/mol, XLogP of -1.14, 23 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,10S,13R,16S,25R,28R,31S,34R,37R,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36,40-trimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 159333611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).