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

C89H127N21O22S — CID 130419875

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid (PubChem CID 130419875) has the molecular formula C89H127N21O22S and a molecular weight of 1875.19 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid
• PubChem CID: 130419875
• Molecular Formula: C89H127N21O22S
• Molecular Weight: 1875.19 g/mol
• Exact Mass: 1873.92
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-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](Cc2ccc(OC)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](CCCCN)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/C89H127N21O22S/c1-8-10-24-68-82(124)99-59(31-32-74(114)115)78(120)105-67(77(119)96-45-72(93)112)47-133-48-73(113)97-63(37-50-27-29-54(132-7)30-28-50)85(127)106(4)49(3)76(118)102-65(41-75(116)117)88(130)109-36-18-26-69(109)83(125)104-66(42-92)81(123)100-61(23-16-17-34-90)87(129)110-46-53(111)40-71(110)84(126)101-62(38-51-43-94-57-21-14-12-19-55(51)57)80(122)98-60(33-35-91)79(121)103-64(39-52-44-95-58-22-15-13-20-56(52)58)86(128)108(6)70(25-11-9-2)89(131)107(68)5/h12-15,19-22,27-30,43-44,49,53,59-71,94-95,111H,8-11,16-18,23-26,31-42,45-48,90-92H2,1-7H3,(H2,93,112)(H,96,119)(H,97,113)(H,98,122)(H,99,124)(H,100,123)(H,101,126)(H,102,118)(H,103,121)(H,104,125)(H,105,120)(H,114,115)(H,116,117)/t49-,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: DWAWHKBRMDXLAX-CYLJJKLESA-N
• XLogP: -2.99
• TPSA: 649.34 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.19
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	19
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)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid (CID 130419875) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-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)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-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](Cc2ccc(OC)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](CCCCN)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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid?

The InChIKey is DWAWHKBRMDXLAX-CYLJJKLESA-N. The full InChI is InChI=1S/C89H127N21O22S/c1-8-10-24-68-82(124)99-59(31-32-74(114)115)78(120)105-67(77(119)96-45-72(93)112)47-133-48-73(113)97-63(37-50-27-29-54(132-7)30-28-50)85(127)106(4)49(3)76(118)102-65(41-75(116)117)88(130)109-36-18-26-69(109)83(125)104-66(42-92)81(123)100-61(23-16-17-34-90)87(129)110-46-53(111)40-71(110)84(126)101-62(38-51-43-94-57-21-14-12-19-55(51)57)80(122)98-60(33-35-91)79(121)103-64(39-52-44-95-58-22-15-13-20-56(52)58)86(128)108(6)70(25-11-9-2)89(131)107(68)5/h12-15,19-22,27-30,43-44,49,53,59-71,94-95,111H,8-11,16-18,23-26,31-42,45-48,90-92H2,1-7H3,(H2,93,112)(H,96,119)(H,97,113)(H,98,122)(H,99,124)(H,100,123)(H,101,126)(H,102,118)(H,103,121)(H,104,125)(H,105,120)(H,114,115)(H,116,117)/t49-,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid has a molecular weight of 1875.19 g/mol, XLogP of -2.99, 28 rotatable bonds, 19 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)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-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-30-yl]propanoic acid is sourced from PubChem (CID 130419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).