(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide
C90H125N23O20S3 — CID 134213903
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)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)NC2(C=O)C[C@@H](O)CN2C(=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
InChIInChI=1S/C90H125N23O20S3/c1-9-10-21-71-88(133)110(6)69(28-31-134-8)82(127)101-60(20-15-29-96-89(93)94)78(123)107-68(77(122)98-41-74(92)119)45-135-46-75(120)100-64(33-51-24-26-55(116)27-25-51)84(129)109(5)50(4)76(121)103-66(37-73(91)118)86(131)112-30-16-22-70(112)83(128)102-61(36-54-40-95-48-99-54)79(124)104-63(32-49(2)3)87(132)113-42-56(117)38-90(113,47-115)108-62(34-52-39-97-59-19-13-11-17-57(52)59)80(125)106-67(43-114)81(126)105-65(85(130)111(71)7)35-53-44-136-72-23-14-12-18-58(53)72/h11-14,17-19,23-27,39-40,44,47-50,56,60-71,97,108,114,116-117H,9-10,15-16,20-22,28-38,41-43,45-46H2,1-8H3,(H2,91,118)(H2,92,119)(H,95,99)(H,98,122)(H,100,120)(H,101,127)(H,102,128)(H,103,121)(H,104,124)(H,105,126)(H,106,125)(H,107,123)(H4,93,94,96)/t50-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,90?/m0/s1
InChIKeyAVCFUWBOFACDMK-HNKFHHAJSA-N
MW1945.33 g/mol
LogP-2.63
Rot. Bonds27
About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide
(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide (PubChem CID 134213903) has the molecular formula C90H125N23O20S3 and a molecular weight of 1945.33 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide.
Molecular Properties
| Compound Name | (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide |
|---|---|
| PubChem CID | 134213903 |
| Molecular Formula | C90H125N23O20S3 |
| Molecular Weight | 1945.33 g/mol |
| Exact Mass | 1943.86 |
| IUPAC Name | (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide |
| SMILES | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)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)NC2(C=O)C[C@@H](O)CN2C(=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/C90H125N23O20S3/c1-9-10-21-71-88(133)110(6)69(28-31-134-8)82(127)101-60(20-15-29-96-89(93)94)78(123)107-68(77(122)98-41-74(92)119)45-135-46-75(120)100-64(33-51-24-26-55(116)27-25-51)84(129)109(5)50(4)76(121)103-66(37-73(91)118)86(131)112-30-16-22-70(112)83(128)102-61(36-54-40-95-48-99-54)79(124)104-63(32-49(2)3)87(132)113-42-56(117)38-90(113,47-115)108-62(34-52-39-97-59-19-13-11-17-57(52)59)80(125)106-67(43-114)81(126)105-65(85(130)111(71)7)35-53-44-136-72-23-14-12-18-58(53)72/h11-14,17-19,23-27,39-40,44,47-50,56,60-71,97,108,114,116-117H,9-10,15-16,20-22,28-38,41-43,45-46H2,1-8H3,(H2,91,118)(H2,92,119)(H,95,99)(H,98,122)(H,100,120)(H,101,127)(H,102,128)(H,103,121)(H,104,124)(H,105,126)(H,106,125)(H,107,123)(H4,93,94,96)/t50-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,90?/m0/s1 |
| InChIKey | AVCFUWBOFACDMK-HNKFHHAJSA-N |
| XLogP | -2.63 |
| TPSA | 645.79 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1945.33 |
| LogP ≤ 5 | -2.63 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide?
The IUPAC name of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide (CID 134213903) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide.
What is the SMILES notation for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide?
The canonical SMILES for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)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)NC2(C=O)C[C@@H](O)CN2C(=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,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide?
The InChIKey is AVCFUWBOFACDMK-HNKFHHAJSA-N. The full InChI is InChI=1S/C90H125N23O20S3/c1-9-10-21-71-88(133)110(6)69(28-31-134-8)82(127)101-60(20-15-29-96-89(93)94)78(123)107-68(77(122)98-41-74(92)119)45-135-46-75(120)100-64(33-51-24-26-55(116)27-25-51)84(129)109(5)50(4)76(121)103-66(37-73(91)118)86(131)112-30-16-22-70(112)83(128)102-61(36-54-40-95-48-99-54)79(124)104-63(32-49(2)3)87(132)113-42-56(117)38-90(113,47-115)108-62(34-52-39-97-59-19-13-11-17-57(52)59)80(125)106-67(43-114)81(126)105-65(85(130)111(71)7)35-53-44-136-72-23-14-12-18-58(53)72/h11-14,17-19,23-27,39-40,44,47-50,56,60-71,97,108,114,116-117H,9-10,15-16,20-22,28-38,41-43,45-46H2,1-8H3,(H2,91,118)(H2,92,119)(H,95,99)(H,98,122)(H,100,120)(H,101,127)(H,102,128)(H,103,121)(H,104,124)(H,105,126)(H,106,125)(H,107,123)(H4,93,94,96)/t50-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,90?/m0/s1.
What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide?
(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide has a molecular weight of 1945.33 g/mol, XLogP of -2.63, 27 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide is sourced from PubChem (CID 134213903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134213903 — identifiers, structure, computed properties (public domain)
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