(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C89H127N23O18S — CID 134213736

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 134213736) has the molecular formula C89H127N23O18S and a molecular weight of 1839.20 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 134213736
• Molecular Formula: C89H127N23O18S
• Molecular Weight: 1839.20 g/mol
• Exact Mass: 1837.95
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H127N23O18S/c1-10-12-15-32-72-88(130)110(8)70(31-13-11-2)82(124)101-61(30-22-34-94-89(91)92)78(120)107-69(77(119)97-44-73(90)115)48-131-49-75(117)100-65(37-53-24-16-14-17-25-53)85(127)109(7)52(5)76(118)106-68(47-114)87(129)112-35-23-33-71(112)83(125)102-63(40-56-43-93-50-98-56)80(122)103-64(36-51(3)4)84(126)108(6)45-74(116)99-62(38-54-41-95-59-28-20-18-26-57(54)59)79(121)105-67(46-113)81(123)104-66(86(128)111(72)9)39-55-42-96-60-29-21-19-27-58(55)60/h14,16-21,24-29,41-43,50-52,61-72,95-96,113-114H,10-13,15,22-23,30-40,44-49H2,1-9H3,(H2,90,115)(H,93,98)(H,97,119)(H,99,116)(H,100,117)(H,101,124)(H,102,125)(H,103,122)(H,104,123)(H,105,121)(H,106,118)(H,107,120)(H4,91,92,94)/t52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: JDNFMHBVKKGKTJ-DSMUURMMSA-N
• XLogP: -1.63
• TPSA: 598.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.20
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 134213736) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is JDNFMHBVKKGKTJ-DSMUURMMSA-N. The full InChI is InChI=1S/C89H127N23O18S/c1-10-12-15-32-72-88(130)110(8)70(31-13-11-2)82(124)101-61(30-22-34-94-89(91)92)78(120)107-69(77(119)97-44-73(90)115)48-131-49-75(117)100-65(37-53-24-16-14-17-25-53)85(127)109(7)52(5)76(118)106-68(47-114)87(129)112-35-23-33-71(112)83(125)102-63(40-56-43-93-50-98-56)80(122)103-64(36-51(3)4)84(126)108(6)45-74(116)99-62(38-54-41-95-59-28-20-18-26-57(54)59)79(121)105-67(46-113)81(123)104-66(86(128)111(72)9)39-55-42-96-60-29-21-19-27-58(55)60/h14,16-21,24-29,41-43,50-52,61-72,95-96,113-114H,10-13,15,22-23,30-40,44-49H2,1-9H3,(H2,90,115)(H,93,98)(H,97,119)(H,99,116)(H,100,117)(H,101,124)(H,102,125)(H,103,122)(H,104,123)(H,105,121)(H,106,118)(H,107,120)(H4,91,92,94)/t52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1839.20 g/mol, XLogP of -1.63, 26 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N-(2-amino-2-oxoethyl)-9-benzyl-21-butyl-18-(3-carbamimidamidopropyl)-3,30-bis(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-pentyl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 134213736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).