3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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

C91H129N23O20S — CID 130419848

About 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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 130419848) has the molecular formula C91H129N23O20S and a molecular weight of 1897.24 g/mol. Its IUPAC name is 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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: 130419848
• Molecular Formula: C91H129N23O20S
• Molecular Weight: 1897.24 g/mol
• Exact Mass: 1895.95
• IUPAC Name: 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N2CCCC2C(=O)N[C@@H](Cc2cnc[nH]2)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](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H129N23O20S/c1-8-10-23-71-84(126)103-62(22-16-34-92)80(122)109-70(79(121)99-46-75(95)116)48-135-49-76(117)101-68(38-52-26-28-57(134-7)29-27-52)87(129)110(4)51(3)78(120)104-65(33-36-94)89(131)113-37-17-25-72(113)85(127)107-67(41-55-45-96-50-100-55)83(125)105-64(30-31-77(118)119)90(132)114-47-56(115)42-74(114)86(128)106-66(39-53-43-97-60-20-14-12-18-58(53)60)82(124)102-63(32-35-93)81(123)108-69(40-54-44-98-61-21-15-13-19-59(54)61)88(130)112(6)73(24-11-9-2)91(133)111(71)5/h12-15,18-21,26-29,43-45,50-51,56,62-74,97-98,115H,8-11,16-17,22-25,30-42,46-49,92-94H2,1-7H3,(H2,95,116)(H,96,100)(H,99,121)(H,101,117)(H,102,124)(H,103,126)(H,104,120)(H,105,125)(H,106,128)(H,107,127)(H,108,123)(H,109,122)(H,118,119)/t51-,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72?,73-,74-/m0/s1
• InChIKey: JGYZGYSKEYCIFX-SIXQZGMYSA-N
• XLogP: -2.50
• TPSA: 640.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.24
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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 130419848) is 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N2CCCC2C(=O)N[C@@H](Cc2cnc[nH]2)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](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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 JGYZGYSKEYCIFX-SIXQZGMYSA-N. The full InChI is InChI=1S/C91H129N23O20S/c1-8-10-23-71-84(126)103-62(22-16-34-92)80(122)109-70(79(121)99-46-75(95)116)48-135-49-76(117)101-68(38-52-26-28-57(134-7)29-27-52)87(129)110(4)51(3)78(120)104-65(33-36-94)89(131)113-37-17-25-72(113)85(127)107-67(41-55-45-96-50-100-55)83(125)105-64(30-31-77(118)119)90(132)114-47-56(115)42-74(114)86(128)106-66(39-53-43-97-60-20-14-12-18-58(53)60)82(124)102-63(32-35-93)81(123)108-69(40-54-44-98-61-21-15-13-19-59(54)61)88(130)112(6)73(24-11-9-2)91(133)111(71)5/h12-15,18-21,26-29,43-45,50-51,56,62-74,97-98,115H,8-11,16-17,22-25,30-42,46-49,92-94H2,1-7H3,(H2,95,116)(H,96,100)(H,99,121)(H,101,117)(H,102,124)(H,103,126)(H,104,120)(H,105,125)(H,106,128)(H,107,127)(H,108,123)(H,109,122)(H,118,119)/t51-,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72?,73-,74-/m0/s1.

What are the key properties of 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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 1897.24 g/mol, XLogP of -2.50, 28 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-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 130419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).