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

C89H129N23O19S — CID 134213894

About (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 134213894) has the molecular formula C89H129N23O19S and a molecular weight of 1857.22 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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: 134213894
• Molecular Formula: C89H129N23O19S
• Molecular Weight: 1857.22 g/mol
• Exact Mass: 1855.96
• IUPAC Name: (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(C)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H129N23O19S/c1-10-12-28-68-81(124)100-59(27-19-31-95-89(93)94)77(120)107-67(76(119)98-43-73(92)116)46-132-47-74(117)99-62(35-51-22-18-21-49(5)34-51)84(127)108(7)50(6)75(118)102-64(39-72(91)115)86(129)111-32-20-30-69(111)82(125)105-65(40-90)79(122)103-61(33-48(3)4)87(130)112-44-54(114)38-71(112)83(126)101-60(36-52-41-96-57-25-16-14-23-55(52)57)78(121)106-66(45-113)80(123)104-63(37-53-42-97-58-26-17-15-24-56(53)58)85(128)110(9)70(29-13-11-2)88(131)109(68)8/h14-18,21-26,34,41-42,48,50,54,59-71,96-97,113-114H,10-13,19-20,27-33,35-40,43-47,90H2,1-9H3,(H2,91,115)(H2,92,116)(H,98,119)(H,99,117)(H,100,124)(H,101,126)(H,102,118)(H,103,122)(H,104,123)(H,105,125)(H,106,121)(H,107,120)(H4,93,94,95)/t50-,54+,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-,69-,70-,71?/m0/s1
• InChIKey: HRFZJEIZNQWSBU-PVGNUJHCSA-N
• XLogP: -3.33
• TPSA: 638.69 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.22
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 134213894) is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(C)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 HRFZJEIZNQWSBU-PVGNUJHCSA-N. The full InChI is InChI=1S/C89H129N23O19S/c1-10-12-28-68-81(124)100-59(27-19-31-95-89(93)94)77(120)107-67(76(119)98-43-73(92)116)46-132-47-74(117)99-62(35-51-22-18-21-49(5)34-51)84(127)108(7)50(6)75(118)102-64(39-72(91)115)86(129)111-32-20-30-69(111)82(125)105-65(40-90)79(122)103-61(33-48(3)4)87(130)112-44-54(114)38-71(112)83(126)101-60(36-52-41-96-57-25-16-14-23-55(52)57)78(121)106-66(45-113)80(123)104-63(37-53-42-97-58-26-17-15-24-56(53)58)85(128)110(9)70(29-13-11-2)88(131)109(68)8/h14-18,21-26,34,41-42,48,50,54,59-71,96-97,113-114H,10-13,19-20,27-33,35-40,43-47,90H2,1-9H3,(H2,91,115)(H2,92,116)(H,98,119)(H,99,117)(H,100,124)(H,101,126)(H,102,118)(H,103,122)(H,104,123)(H,105,125)(H,106,121)(H,107,120)(H4,93,94,95)/t50-,54+,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-,69-,70-,71?/m0/s1.

What are the key properties of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 1857.22 g/mol, XLogP of -3.33, 25 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 134213894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).