3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid

C89H121N23O21S — CID 130415787

About 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid (PubChem CID 130415787) has the molecular formula C89H121N23O21S and a molecular weight of 1881.15 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid
• PubChem CID: 130415787
• Molecular Formula: C89H121N23O21S
• Molecular Weight: 1881.15 g/mol
• Exact Mass: 1879.88
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(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(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[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/C89H121N23O21S/c1-7-9-21-67-82(126)101-58(29-30-75(118)119)78(122)107-66(77(121)97-44-73(93)116)45-134-46-74(117)99-62(35-49-25-27-53(113)28-26-49)85(129)108(4)48(3)76(120)104-64(39-71(91)114)87(131)111-33-16-24-69(111)84(128)103-61(38-52-43-94-47-98-52)81(125)106-65(40-72(92)115)88(132)112-34-15-23-68(112)83(127)102-60(36-50-41-95-56-19-13-11-17-54(50)56)80(124)100-59(31-32-90)79(123)105-63(37-51-42-96-57-20-14-12-18-55(51)57)86(130)110(6)70(22-10-8-2)89(133)109(67)5/h11-14,17-20,25-28,41-43,47-48,58-70,95-96,113H,7-10,15-16,21-24,29-40,44-46,90H2,1-6H3,(H2,91,114)(H2,92,115)(H2,93,116)(H,94,98)(H,97,121)(H,99,117)(H,100,124)(H,101,126)(H,102,127)(H,103,128)(H,104,120)(H,105,123)(H,106,125)(H,107,122)(H,118,119)/t48-,58-,59-,60-,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-/m0/s1
• InChIKey: HXOCDCAHURMLCQ-MLDDVBFXSA-N
• XLogP: -3.11
• TPSA: 665.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.15
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid (CID 130415787) is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(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(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[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-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid?

The InChIKey is HXOCDCAHURMLCQ-MLDDVBFXSA-N. The full InChI is InChI=1S/C89H121N23O21S/c1-7-9-21-67-82(126)101-58(29-30-75(118)119)78(122)107-66(77(121)97-44-73(93)116)45-134-46-74(117)99-62(35-49-25-27-53(113)28-26-49)85(129)108(4)48(3)76(120)104-64(39-71(91)114)87(131)111-33-16-24-69(111)84(128)103-61(38-52-43-94-47-98-52)81(125)106-65(40-72(92)115)88(132)112-34-15-23-68(112)83(127)102-60(36-50-41-95-56-19-13-11-17-54(50)56)80(124)100-59(31-32-90)79(123)105-63(37-51-42-96-57-20-14-12-18-55(51)57)86(130)110(6)70(22-10-8-2)89(133)109(67)5/h11-14,17-20,25-28,41-43,47-48,58-70,95-96,113H,7-10,15-16,21-24,29-40,44-46,90H2,1-6H3,(H2,91,114)(H2,92,115)(H2,93,116)(H,94,98)(H,97,121)(H,99,117)(H,100,124)(H,101,126)(H,102,127)(H,103,128)(H,104,120)(H,105,123)(H,106,125)(H,107,122)(H,118,119)/t48-,58-,59-,60-,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid has a molecular weight of 1881.15 g/mol, XLogP of -3.11, 26 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(2-aminoethyl)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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-30-yl]propanoic acid is sourced from PubChem (CID 130415787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).