(3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide

C94H133N21O17S — CID 158146086

About (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 158146086) has the molecular formula C94H133N21O17S and a molecular weight of 1861.29 g/mol. Its IUPAC name is (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 158146086
• Molecular Formula: C94H133N21O17S
• Molecular Weight: 1861.29 g/mol
• Exact Mass: 1859.99
• IUPAC Name: (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)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/C94H133N21O17S/c1-10-12-30-74-79(118)43-58(25-21-35-101-94(98)99)86(125)110-73(88(127)104-50-82(97)121)52-133-53-84(123)107-70(38-57-23-15-14-16-24-57)90(129)112(7)56(5)85(124)108-72(46-81(96)120)92(131)115-36-22-32-75(115)80(119)44-60(39-64-49-100-54-105-64)77(116)45-61(37-55(3)4)89(128)111(6)51-83(122)106-69(40-62-47-102-67-28-19-17-26-65(62)67)78(117)42-59(33-34-95)87(126)109-71(41-63-48-103-68-29-20-18-27-66(63)68)91(130)114(9)76(31-13-11-2)93(132)113(74)8/h14-20,23-24,26-29,47-49,54-56,58-61,69-76,102-103H,10-13,21-22,25,30-46,50-53,95H2,1-9H3,(H2,96,120)(H2,97,121)(H,100,105)(H,104,127)(H,106,122)(H,107,123)(H,108,124)(H,109,126)(H,110,125)(H4,98,99,101)/t56-,58+,59+,60+,61+,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: FUNNHLUFAKBKKM-JPWDFOOVSA-N
• XLogP: 2.58
• TPSA: 578.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.29
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	15
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,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 158146086) is (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)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,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is FUNNHLUFAKBKKM-JPWDFOOVSA-N. The full InChI is InChI=1S/C94H133N21O17S/c1-10-12-30-74-79(118)43-58(25-21-35-101-94(98)99)86(125)110-73(88(127)104-50-82(97)121)52-133-53-84(123)107-70(38-57-23-15-14-16-24-57)90(129)112(7)56(5)85(124)108-72(46-81(96)120)92(131)115-36-22-32-75(115)80(119)44-60(39-64-49-100-54-105-64)77(116)45-61(37-55(3)4)89(128)111(6)51-83(122)106-69(40-62-47-102-67-28-19-17-26-65(62)67)78(117)42-59(33-34-95)87(126)109-71(41-63-48-103-68-29-20-18-27-66(63)68)91(130)114(9)76(31-13-11-2)93(132)113(74)8/h14-20,23-24,26-29,47-49,54-56,58-61,69-76,102-103H,10-13,21-22,25,30-46,50-53,95H2,1-9H3,(H2,96,120)(H2,97,121)(H,100,105)(H,104,127)(H,106,122)(H,107,123)(H,108,124)(H,109,126)(H,110,125)(H4,98,99,101)/t56-,58+,59+,60+,61+,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1861.29 g/mol, XLogP of 2.58, 27 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18R,21S,24S,27S,30R,33S,39R,42R,45S)-30-(2-aminoethyl)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-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-13-thia-1,4,7,10,16,22,25,28,34,37-decazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 158146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).