(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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

C92H129N23O20S2 — CID 121386657

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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 121386657) has the molecular formula C92H129N23O20S2 and a molecular weight of 1941.32 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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: 121386657
• Molecular Formula: C92H129N23O20S2
• Molecular Weight: 1941.32 g/mol
• Exact Mass: 1939.92
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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](CCCC)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)N[C@@H](CO)C(N)=O)NC1=O
• InChI: InChI=1S/C92H129N23O20S2/c1-9-11-24-70-84(128)102-60(23-17-33-98-92(95)96)79(123)110-69(83(127)108-67(44-116)77(94)121)47-136-48-76(120)101-64(37-52-29-31-56(118)32-30-52)87(131)111(6)51(5)78(122)105-66(41-75(93)119)90(134)115-35-19-27-72(115)86(130)104-62(40-55-43-97-49-100-55)81(125)106-63(36-50(3)4)89(133)114-34-18-26-71(114)85(129)103-61(38-53-42-99-59-22-15-13-20-57(53)59)80(124)109-68(45-117)82(126)107-65(39-54-46-137-74-28-16-14-21-58(54)74)88(132)113(8)73(25-12-10-2)91(135)112(70)7/h13-16,20-22,28-32,42-43,46,49-51,60-73,99,116-118H,9-12,17-19,23-27,33-41,44-45,47-48H2,1-8H3,(H2,93,119)(H2,94,121)(H,97,100)(H,101,120)(H,102,128)(H,103,129)(H,104,130)(H,105,122)(H,106,125)(H,107,126)(H,108,127)(H,109,124)(H,110,123)(H4,95,96,98)/t51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-/m0/s1
• InChIKey: CUCDXGAVIWPOON-ZQERJOCISA-N
• XLogP: -1.81
• TPSA: 645.79 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.32
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	20
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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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 121386657) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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](CCCC)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)N[C@@H](CO)C(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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 CUCDXGAVIWPOON-ZQERJOCISA-N. The full InChI is InChI=1S/C92H129N23O20S2/c1-9-11-24-70-84(128)102-60(23-17-33-98-92(95)96)79(123)110-69(83(127)108-67(44-116)77(94)121)47-136-48-76(120)101-64(37-52-29-31-56(118)32-30-52)87(131)111(6)51(5)78(122)105-66(41-75(93)119)90(134)115-35-19-27-72(115)86(130)104-62(40-55-43-97-49-100-55)81(125)106-63(36-50(3)4)89(133)114-34-18-26-71(114)85(129)103-61(38-53-42-99-59-22-15-13-20-57(53)59)80(124)109-68(45-117)82(126)107-65(39-54-46-137-74-28-16-14-21-58(54)74)88(132)113(8)73(25-12-10-2)91(135)112(70)7/h13-16,20-22,28-32,42-43,46,49-51,60-73,99,116-118H,9-12,17-19,23-27,33-41,44-45,47-48H2,1-8H3,(H2,93,119)(H2,94,121)(H,97,100)(H,101,120)(H,102,128)(H,103,129)(H,104,130)(H,105,122)(H,106,125)(H,107,126)(H,108,127)(H,109,124)(H,110,123)(H4,95,96,98)/t51-,60-,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)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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 1941.32 g/mol, XLogP of -1.81, 27 rotatable bonds, 20 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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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 121386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).