3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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

C88H119N23O21S — CID 130415780

About 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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-(aminomethyl)-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 130415780) has the molecular formula C88H119N23O21S and a molecular weight of 1867.13 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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-(aminomethyl)-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: 130415780
• Molecular Formula: C88H119N23O21S
• Molecular Weight: 1867.13 g/mol
• Exact Mass: 1865.87
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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](CN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H119N23O21S/c1-7-9-21-66-81(125)99-57(29-30-74(117)118)77(121)106-65(76(120)96-43-72(92)115)44-133-45-73(116)98-60(33-48-25-27-52(112)28-26-48)84(128)107(4)47(3)75(119)102-62(37-70(90)113)86(130)110-31-16-24-68(110)83(127)101-59(36-51-42-93-46-97-51)79(123)104-63(38-71(91)114)87(131)111-32-15-23-67(111)82(126)100-58(34-49-40-94-55-19-13-11-17-53(49)55)78(122)105-64(39-89)80(124)103-61(35-50-41-95-56-20-14-12-18-54(50)56)85(129)109(6)69(22-10-8-2)88(132)108(66)5/h11-14,17-20,25-28,40-42,46-47,57-69,94-95,112H,7-10,15-16,21-24,29-39,43-45,89H2,1-6H3,(H2,90,113)(H2,91,114)(H2,92,115)(H,93,97)(H,96,120)(H,98,116)(H,99,125)(H,100,126)(H,101,127)(H,102,119)(H,103,124)(H,104,123)(H,105,122)(H,106,121)(H,117,118)/t47-,57-,58-,59-,60-,61-,62-,63-,64-,65?,66-,67-,68-,69-/m0/s1
• InChIKey: PEWZVTRNLPGMOL-QCKJMZBASA-N
• XLogP: -3.50
• TPSA: 665.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.13
LogP ≤ 5	-3.50
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-(aminomethyl)-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-(aminomethyl)-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 130415780) is 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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](CN)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-(aminomethyl)-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 PEWZVTRNLPGMOL-QCKJMZBASA-N. The full InChI is InChI=1S/C88H119N23O21S/c1-7-9-21-66-81(125)99-57(29-30-74(117)118)77(121)106-65(76(120)96-43-72(92)115)44-133-45-73(116)98-60(33-48-25-27-52(112)28-26-48)84(128)107(4)47(3)75(119)102-62(37-70(90)113)86(130)110-31-16-24-68(110)83(127)101-59(36-51-42-93-46-97-51)79(123)104-63(38-71(91)114)87(131)111-32-15-23-67(111)82(126)100-58(34-49-40-94-55-19-13-11-17-53(49)55)78(122)105-64(39-89)80(124)103-61(35-50-41-95-56-20-14-12-18-54(50)56)85(129)109(6)69(22-10-8-2)88(132)108(66)5/h11-14,17-20,25-28,40-42,46-47,57-69,94-95,112H,7-10,15-16,21-24,29-39,43-45,89H2,1-6H3,(H2,90,113)(H2,91,114)(H2,92,115)(H,93,97)(H,96,120)(H,98,116)(H,99,125)(H,100,126)(H,101,127)(H,102,119)(H,103,124)(H,104,123)(H,105,122)(H,106,121)(H,117,118)/t47-,57-,58-,59-,60-,61-,62-,63-,64-,65?,66-,67-,68-,69-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-42-(aminomethyl)-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-(aminomethyl)-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 1867.13 g/mol, XLogP of -3.50, 25 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-(aminomethyl)-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 130415780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).