(3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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

C92H130N24O21S — CID 134213904

About (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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 134213904) has the molecular formula C92H130N24O21S and a molecular weight of 1940.27 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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: 134213904
• Molecular Formula: C92H130N24O21S
• Molecular Weight: 1940.27 g/mol
• Exact Mass: 1938.96
• IUPAC Name: (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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](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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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/C92H130N24O21S/c1-9-11-23-71-84(130)104-62(22-17-31-98-92(95)96)80(126)111-70(79(125)101-42-76(94)122)46-138-47-77(123)103-66(32-51-26-28-55(118)29-27-51)87(133)112(6)50(5)78(124)108-68(38-75(93)121)90(136)116-44-57(120)37-74(116)86(132)107-65(35-54-41-97-48-102-54)82(128)105-63(30-25-49(3)4)89(135)115-43-56(119)36-73(115)85(131)106-64(33-52-39-99-60-20-15-13-18-58(52)60)81(127)110-69(45-117)83(129)109-67(34-53-40-100-61-21-16-14-19-59(53)61)88(134)114(8)72(24-12-10-2)91(137)113(71)7/h13-16,18-21,26-29,39-41,48-50,56-57,62-74,99-100,117-120H,9-12,17,22-25,30-38,42-47H2,1-8H3,(H2,93,121)(H2,94,122)(H,97,102)(H,101,125)(H,103,123)(H,104,130)(H,105,128)(H,106,131)(H,107,132)(H,108,124)(H,109,129)(H,110,127)(H,111,126)(H4,95,96,98)/t50-,56+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70?,71-,72-,73-,74-/m0/s1
• InChIKey: IYPSFBAHWUFVIU-ATGVMCNVSA-N
• XLogP: -3.57
• TPSA: 681.81 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.27
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	22
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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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 134213904) is (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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](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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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 IYPSFBAHWUFVIU-ATGVMCNVSA-N. The full InChI is InChI=1S/C92H130N24O21S/c1-9-11-23-71-84(130)104-62(22-17-31-98-92(95)96)80(126)111-70(79(125)101-42-76(94)122)46-138-47-77(123)103-66(32-51-26-28-55(118)29-27-51)87(133)112(6)50(5)78(124)108-68(38-75(93)121)90(136)116-44-57(120)37-74(116)86(132)107-65(35-54-41-97-48-102-54)82(128)105-63(30-25-49(3)4)89(135)115-43-56(119)36-73(115)85(131)106-64(33-52-39-99-60-20-15-13-18-58(52)60)81(127)110-69(45-117)83(129)109-67(34-53-40-100-61-21-16-14-19-59(53)61)88(134)114(8)72(24-12-10-2)91(137)113(71)7/h13-16,18-21,26-29,39-41,48-50,56-57,62-74,99-100,117-120H,9-12,17,22-25,30-38,42-47H2,1-8H3,(H2,93,121)(H2,94,122)(H,97,102)(H,101,125)(H,103,123)(H,104,130)(H,105,128)(H,106,131)(H,107,132)(H,108,124)(H,109,129)(H,110,127)(H,111,126)(H4,95,96,98)/t50-,56+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70?,71-,72-,73-,74-/m0/s1.

What are the key properties of (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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 1940.27 g/mol, XLogP of -3.57, 27 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,11R,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-11,50-dihydroxy-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 134213904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).