(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide

C89H129N23O20S — CID 147825255

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide (PubChem CID 147825255) has the molecular formula C89H129N23O20S and a molecular weight of 1873.22 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide
• PubChem CID: 147825255
• Molecular Formula: C89H129N23O20S
• Molecular Weight: 1873.22 g/mol
• Exact Mass: 1871.95
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H129N23O20S/c1-10-12-25-67-80(124)100-59(24-18-32-95-89(93)94)77(121)106-66(76(120)98-43-72(92)117)45-133-46-73(118)99-62(35-50-28-30-53(114)31-29-50)84(128)108(7)48(5)75(119)102-64(39-71(91)116)86(130)111-33-19-27-68(111)81(125)105-65(40-90)79(123)103-61(34-47(3)4)87(131)112-44-54(115)38-70(112)82(126)101-60(36-51-41-96-57-22-16-14-20-55(51)57)78(122)107-74(49(6)113)83(127)104-63(37-52-42-97-58-23-17-15-21-56(52)58)85(129)110(9)69(26-13-11-2)88(132)109(67)8/h14-17,20-23,28-31,41-42,47-49,54,59-70,74,96-97,113-115H,10-13,18-19,24-27,32-40,43-46,90H2,1-9H3,(H2,91,116)(H2,92,117)(H,98,120)(H,99,118)(H,100,124)(H,101,126)(H,102,119)(H,103,123)(H,104,127)(H,105,125)(H,106,121)(H,107,122)(H4,93,94,95)/t48-,49+,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-/m0/s1
• InChIKey: HQABZMFFYVEABH-MMQUJYORSA-N
• XLogP: -3.55
• TPSA: 658.92 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.22
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide (CID 147825255) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide?

The InChIKey is HQABZMFFYVEABH-MMQUJYORSA-N. The full InChI is InChI=1S/C89H129N23O20S/c1-10-12-25-67-80(124)100-59(24-18-32-95-89(93)94)77(121)106-66(76(120)98-43-72(92)117)45-133-46-73(118)99-62(35-50-28-30-53(114)31-29-50)84(128)108(7)48(5)75(119)102-64(39-71(91)116)86(130)111-33-19-27-68(111)81(125)105-65(40-90)79(123)103-61(34-47(3)4)87(131)112-44-54(115)38-70(112)82(126)101-60(36-51-41-96-57-22-16-14-20-55(51)57)78(122)107-74(49(6)113)83(127)104-63(37-52-42-97-58-23-17-15-21-56(52)58)85(129)110(9)69(26-13-11-2)88(132)109(67)8/h14-17,20-23,28-31,41-42,47-49,54,59-70,74,96-97,113-115H,10-13,18-19,24-27,32-40,43-46,90H2,1-9H3,(H2,91,116)(H2,92,117)(H,98,120)(H,99,118)(H,100,124)(H,101,126)(H,102,119)(H,103,123)(H,104,127)(H,105,125)(H,106,121)(H,107,122)(H4,93,94,95)/t48-,49+,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide has a molecular weight of 1873.22 g/mol, XLogP of -3.55, 25 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-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]henpentacontane-27-carboxamide is sourced from PubChem (CID 147825255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).