3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C87H121N21O24S — CID 146239410

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 146239410) has the molecular formula C87H121N21O24S and a molecular weight of 1877.11 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 146239410
• Molecular Formula: C87H121N21O24S
• Molecular Weight: 1877.11 g/mol
• Exact Mass: 1875.86
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=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/C87H121N21O24S/c1-7-9-19-65-80(125)100-62(38-90)79(124)102-63(75(120)93-40-69(91)111)44-133-45-70(112)94-58(32-47-23-25-50(109)26-24-47)83(128)103(4)46(3)74(119)98-60(36-72(115)116)86(131)107-31-15-22-66(107)81(126)101-61(37-89)78(123)96-56(27-28-71(113)114)85(130)108-42-51(110)35-68(108)82(127)97-57(33-48-39-92-54-18-13-11-16-52(48)54)77(122)95-55(29-30-88)76(121)99-59(84(129)105(6)67(20-10-8-2)87(132)104(65)5)34-49-41-106(43-73(117)118)64-21-14-12-17-53(49)64/h11-14,16-18,21,23-26,39,41,46,51,55-63,65-68,92,109-110H,7-10,15,19-20,22,27-38,40,42-45,88-90H2,1-6H3,(H2,91,111)(H,93,120)(H,94,112)(H,95,122)(H,96,123)(H,97,127)(H,98,119)(H,99,121)(H,100,125)(H,101,126)(H,102,124)(H,113,114)(H,115,116)(H,117,118)/t46-,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-/m0/s1
• InChIKey: FPFMXXBPFHBKGR-WWTCMCEFSA-N
• XLogP: -4.91
• TPSA: 686.78 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.11
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 146239410) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=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-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is FPFMXXBPFHBKGR-WWTCMCEFSA-N. The full InChI is InChI=1S/C87H121N21O24S/c1-7-9-19-65-80(125)100-62(38-90)79(124)102-63(75(120)93-40-69(91)111)44-133-45-70(112)94-58(32-47-23-25-50(109)26-24-47)83(128)103(4)46(3)74(119)98-60(36-72(115)116)86(131)107-31-15-22-66(107)81(126)101-61(37-89)78(123)96-56(27-28-71(113)114)85(130)108-42-51(110)35-68(108)82(127)97-57(33-48-39-92-54-18-13-11-16-52(48)54)77(122)95-55(29-30-88)76(121)99-59(84(129)105(6)67(20-10-8-2)87(132)104(65)5)34-49-41-106(43-73(117)118)64-21-14-12-17-53(49)64/h11-14,16-18,21,23-26,39,41,46,51,55-63,65-68,92,109-110H,7-10,15,19-20,22,27-38,40,42-45,88-90H2,1-6H3,(H2,91,111)(H,93,120)(H,94,112)(H,95,122)(H,96,123)(H,97,127)(H,98,119)(H,99,121)(H,100,125)(H,101,126)(H,102,124)(H,113,114)(H,115,116)(H,117,118)/t46-,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 1877.11 g/mol, XLogP of -4.91, 26 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 146239410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).