(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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

C91H128N24O21S — CID 163965796

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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 163965796) has the molecular formula C91H128N24O21S and a molecular weight of 1926.24 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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: 163965796
• Molecular Formula: C91H128N24O21S
• Molecular Weight: 1926.24 g/mol
• Exact Mass: 1924.94
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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](COCC)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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C91H128N24O21S/c1-9-11-23-71-90(135)113(8)73(45-136-10-2)85(130)103-61(22-16-31-97-91(94)95)79(124)110-69(78(123)100-42-75(93)120)46-137-47-76(121)102-65(33-51-26-28-55(117)29-27-51)86(131)111(6)50(5)77(122)107-67(38-74(92)119)89(134)114-32-17-24-70(114)83(128)106-64(36-54-41-96-48-101-54)81(126)104-62(30-25-49(3)4)88(133)115-43-56(118)37-72(115)84(129)105-63(34-52-39-98-59-20-14-12-18-57(52)59)80(125)109-68(44-116)82(127)108-66(87(132)112(71)7)35-53-40-99-60-21-15-13-19-58(53)60/h12-15,18-21,26-29,39-41,48-50,56,61-73,98-99,116-118H,9-11,16-17,22-25,30-38,42-47H2,1-8H3,(H2,92,119)(H2,93,120)(H,96,101)(H,100,123)(H,102,121)(H,103,130)(H,104,126)(H,105,129)(H,106,128)(H,107,122)(H,108,127)(H,109,125)(H,110,124)(H4,94,95,97)/t50-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-/m0/s1
• InChIKey: SLPXJZQGVYSRCV-LHMQXGKQSA-N
• XLogP: -3.69
• TPSA: 670.81 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.24
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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 163965796) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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](COCC)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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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 SLPXJZQGVYSRCV-LHMQXGKQSA-N. The full InChI is InChI=1S/C91H128N24O21S/c1-9-11-23-71-90(135)113(8)73(45-136-10-2)85(130)103-61(22-16-31-97-91(94)95)79(124)110-69(78(123)100-42-75(93)120)46-137-47-76(121)102-65(33-51-26-28-55(117)29-27-51)86(131)111(6)50(5)77(122)107-67(38-74(92)119)89(134)114-32-17-24-70(114)83(128)106-64(36-54-41-96-48-101-54)81(126)104-62(30-25-49(3)4)88(133)115-43-56(118)37-72(115)84(129)105-63(34-52-39-98-59-20-14-12-18-57(52)59)80(125)109-68(44-116)82(127)108-66(87(132)112(71)7)35-53-40-99-60-21-15-13-19-58(53)60/h12-15,18-21,26-29,39-41,48-50,56,61-73,98-99,116-118H,9-11,16-17,22-25,30-38,42-47H2,1-8H3,(H2,92,119)(H2,93,120)(H,96,101)(H,100,123)(H,102,121)(H,103,130)(H,104,126)(H,105,129)(H,106,128)(H,107,122)(H,108,127)(H,109,125)(H,110,124)(H4,94,95,97)/t50-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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 1926.24 g/mol, XLogP of -3.69, 27 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(3-methylbutyl)-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 163965796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).