(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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

C92H130N24O19S — CID 146243458

About (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 146243458) has the molecular formula C92H130N24O19S and a molecular weight of 1908.27 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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: 146243458
• Molecular Formula: C92H130N24O19S
• Molecular Weight: 1908.27 g/mol
• Exact Mass: 1906.97
• IUPAC Name: (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(C)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H130N24O19S/c1-10-12-28-71-84(128)104-62(27-19-31-98-92(95)96)80(124)111-70(79(123)101-44-76(94)120)47-136-48-77(121)103-66(35-53-22-18-21-51(5)34-53)87(131)112(7)52(6)78(122)107-68(40-75(93)119)89(133)115-32-20-30-72(115)85(129)106-64(38-56-43-97-49-102-56)82(126)108-65(33-50(3)4)90(134)116-45-57(118)39-74(116)86(130)105-63(36-54-41-99-60-25-16-14-23-58(54)60)81(125)110-69(46-117)83(127)109-67(37-55-42-100-61-26-17-15-24-59(55)61)88(132)114(9)73(29-13-11-2)91(135)113(71)8/h14-18,21-26,34,41-43,49-50,52,57,62-74,99-100,117-118H,10-13,19-20,27-33,35-40,44-48H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,128)(H,105,130)(H,106,129)(H,107,122)(H,108,126)(H,109,127)(H,110,125)(H,111,124)(H4,95,96,98)/t52-,57+,62-,63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74?/m0/s1
• InChIKey: OGQSGZFQSZRGER-BRCHQJRZSA-N
• XLogP: -2.33
• TPSA: 641.35 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.27
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 146243458) is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(C)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 OGQSGZFQSZRGER-BRCHQJRZSA-N. The full InChI is InChI=1S/C92H130N24O19S/c1-10-12-28-71-84(128)104-62(27-19-31-98-92(95)96)80(124)111-70(79(123)101-44-76(94)120)47-136-48-77(121)103-66(35-53-22-18-21-51(5)34-53)87(131)112(7)52(6)78(122)107-68(40-75(93)119)89(133)115-32-20-30-72(115)85(129)106-64(38-56-43-97-49-102-56)82(126)108-65(33-50(3)4)90(134)116-45-57(118)39-74(116)86(130)105-63(36-54-41-99-60-25-16-14-23-58(54)60)81(125)110-69(46-117)83(127)109-67(37-55-42-100-61-26-17-15-24-59(55)61)88(132)114(9)73(29-13-11-2)91(135)113(71)8/h14-18,21-26,34,41-43,49-50,52,57,62-74,99-100,117-118H,10-13,19-20,27-33,35-40,44-48H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,128)(H,105,130)(H,106,129)(H,107,122)(H,108,126)(H,109,127)(H,110,125)(H,111,124)(H4,95,96,98)/t52-,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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 1908.27 g/mol, XLogP of -2.33, 26 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-21-[(3-methylphenyl)methyl]-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 146243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).