(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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

C90H125N23O20S2 — CID 121386693

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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 121386693) has the molecular formula C90H125N23O20S2 and a molecular weight of 1913.26 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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: 121386693
• Molecular Formula: C90H125N23O20S2
• Molecular Weight: 1913.26 g/mol
• Exact Mass: 1911.89
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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](COCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(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/C90H125N23O20S2/c1-9-11-23-70-89(132)111(8)71(44-133-10-2)84(127)101-59(22-16-31-96-90(93)94)78(121)108-67(77(120)98-42-74(92)117)46-134-47-75(118)100-63(35-51-27-29-55(115)30-28-51)85(128)109(6)50(5)76(119)104-65(39-73(91)116)88(131)113-33-18-25-69(113)83(126)103-61(38-54-41-95-48-99-54)80(123)105-62(34-49(3)4)87(130)112-32-17-24-68(112)82(125)102-60(36-52-40-97-58-21-14-12-19-56(52)58)79(122)107-66(43-114)81(124)106-64(86(129)110(70)7)37-53-45-135-72-26-15-13-20-57(53)72/h12-15,19-21,26-30,40-41,45,48-50,59-71,97,114-115H,9-11,16-18,22-25,31-39,42-44,46-47H2,1-8H3,(H2,91,116)(H2,92,117)(H,95,99)(H,98,120)(H,100,118)(H,101,127)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,93,94,96)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67?,68-,69-,70-,71-/m0/s1
• InChIKey: IZTBMKYUOFVFGY-CJYPZFNLSA-N
• XLogP: -2.32
• TPSA: 634.79 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.26
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	19
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)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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 121386693) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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](COCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(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)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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 IZTBMKYUOFVFGY-CJYPZFNLSA-N. The full InChI is InChI=1S/C90H125N23O20S2/c1-9-11-23-70-89(132)111(8)71(44-133-10-2)84(127)101-59(22-16-31-96-90(93)94)78(121)108-67(77(120)98-42-74(92)117)46-134-47-75(118)100-63(35-51-27-29-55(115)30-28-51)85(128)109(6)50(5)76(119)104-65(39-73(91)116)88(131)113-33-18-25-69(113)83(126)103-61(38-54-41-95-48-99-54)80(123)105-62(34-49(3)4)87(130)112-32-17-24-68(112)82(125)102-60(36-52-40-97-58-21-14-12-19-56(52)58)79(122)107-66(43-114)81(124)106-64(86(129)110(70)7)37-53-45-135-72-26-15-13-20-57(53)72/h12-15,19-21,26-30,40-41,45,48-50,59-71,97,114-115H,9-11,16-18,22-25,31-39,42-44,46-47H2,1-8H3,(H2,91,116)(H2,92,117)(H,95,99)(H,98,120)(H,100,118)(H,101,127)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,93,94,96)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67?,68-,69-,70-,71-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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 1913.26 g/mol, XLogP of -2.32, 26 rotatable bonds, 19 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)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-33-(ethoxymethyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(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 121386693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).