3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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

C93H130N22O22S — CID 134213855

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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 134213855) has the molecular formula C93H130N22O22S and a molecular weight of 1940.26 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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: 134213855
• Molecular Formula: C93H130N22O22S
• Molecular Weight: 1940.26 g/mol
• Exact Mass: 1938.95
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](CCc2ccc(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](Cc2c[nH]cn2)C(=O)N[C@@H](CCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C93H130N22O22S/c1-7-9-25-72-86(130)104-64(34-35-78(120)121)83(127)110-71(81(125)100-47-76(96)118)49-138-50-77(119)102-66(33-30-53-28-31-57(116)32-29-53)89(133)111(4)52(3)80(124)108-70(43-79(122)123)92(136)114-38-18-27-73(114)87(131)107-68(41-56-46-97-51-101-56)85(129)105-65(24-17-37-95)91(135)115-48-58(117)42-75(115)88(132)106-67(39-54-44-98-61-21-13-11-19-59(54)61)84(128)103-63(23-15-16-36-94)82(126)109-69(40-55-45-99-62-22-14-12-20-60(55)62)90(134)113(6)74(26-10-8-2)93(137)112(72)5/h11-14,19-22,28-29,31-32,44-46,51-52,58,63-75,98-99,116-117H,7-10,15-18,23-27,30,33-43,47-50,94-95H2,1-6H3,(H2,96,118)(H,97,101)(H,100,125)(H,102,119)(H,103,128)(H,104,130)(H,105,129)(H,106,132)(H,107,131)(H,108,124)(H,109,126)(H,110,127)(H,120,121)(H,122,123)/t52-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: VBMYQJRMTATOJB-FVSBKRMESA-N
• XLogP: -1.51
• TPSA: 663.00 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.26
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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 134213855) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](CCc2ccc(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](Cc2c[nH]cn2)C(=O)N[C@@H](CCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]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-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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 VBMYQJRMTATOJB-FVSBKRMESA-N. The full InChI is InChI=1S/C93H130N22O22S/c1-7-9-25-72-86(130)104-64(34-35-78(120)121)83(127)110-71(81(125)100-47-76(96)118)49-138-50-77(119)102-66(33-30-53-28-31-57(116)32-29-53)89(133)111(4)52(3)80(124)108-70(43-79(122)123)92(136)114-38-18-27-73(114)87(131)107-68(41-56-46-97-51-101-56)85(129)105-65(24-17-37-95)91(135)115-48-58(117)42-75(115)88(132)106-67(39-54-44-98-61-21-13-11-19-59(54)61)84(128)103-63(23-15-16-36-94)82(126)109-69(40-55-45-99-62-22-14-12-20-60(55)62)90(134)113(6)74(26-10-8-2)93(137)112(72)5/h11-14,19-22,28-29,31-32,44-46,51-52,58,63-75,98-99,116-117H,7-10,15-18,23-27,30,33-43,47-50,94-95H2,1-6H3,(H2,96,118)(H,97,101)(H,100,125)(H,102,119)(H,103,128)(H,104,130)(H,105,129)(H,106,132)(H,107,131)(H,108,124)(H,109,126)(H,110,127)(H,120,121)(H,122,123)/t52-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/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-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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 1940.26 g/mol, XLogP of -1.51, 30 rotatable bonds, 20 hydrogen bond donors, and 24 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-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-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 134213855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).