(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C90H126ClN23O18S — CID 148611824

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 148611824) has the molecular formula C90H126ClN23O18S and a molecular weight of 1885.66 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 148611824
• Molecular Formula: C90H126ClN23O18S
• Molecular Weight: 1885.66 g/mol
• Exact Mass: 1883.91
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[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](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=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](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C90H126ClN23O18S/c1-10-12-25-71-83(126)103-63(24-18-32-97-90(94)95)80(123)109-70(79(122)100-44-75(93)118)47-133-48-76(119)102-66(35-52-28-30-56(91)31-29-52)86(129)111(7)51(5)77(120)105-68(40-74(92)117)88(131)114-33-19-27-72(114)84(127)104-64(39-57-43-96-49-101-57)81(124)106-65(34-50(3)4)85(128)110(6)45-58(116)37-53(36-54-41-98-61-22-16-14-20-59(54)61)78(121)108-69(46-115)82(125)107-67(38-55-42-99-62-23-17-15-21-60(55)62)87(130)113(9)73(26-13-11-2)89(132)112(71)8/h14-17,20-23,28-31,41-43,49-51,53,63-73,98-99,115H,10-13,18-19,24-27,32-40,44-48H2,1-9H3,(H2,92,117)(H2,93,118)(H,96,101)(H,100,122)(H,102,119)(H,103,126)(H,104,127)(H,105,120)(H,106,124)(H,107,125)(H,108,121)(H,109,123)(H4,94,95,97)/t51-,53+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: NENGMOJPBHDGEL-YIGJDTKMSA-N
• XLogP: -0.39
• TPSA: 609.09 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.66
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	18
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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 148611824) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[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](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=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](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is NENGMOJPBHDGEL-YIGJDTKMSA-N. The full InChI is InChI=1S/C90H126ClN23O18S/c1-10-12-25-71-83(126)103-63(24-18-32-97-90(94)95)80(123)109-70(79(122)100-44-75(93)118)47-133-48-76(119)102-66(35-52-28-30-56(91)31-29-52)86(129)111(7)51(5)77(120)105-68(40-74(92)117)88(131)114-33-19-27-72(114)84(127)104-64(39-57-43-96-49-101-57)81(124)106-65(34-50(3)4)85(128)110(6)45-58(116)37-53(36-54-41-98-61-22-16-14-20-59(54)61)78(121)108-69(46-115)82(125)107-67(38-55-42-99-62-23-17-15-21-60(55)62)87(130)113(9)73(26-13-11-2)89(132)112(71)8/h14-17,20-23,28-31,41-43,49-51,53,63-73,98-99,115H,10-13,18-19,24-27,32-40,44-48H2,1-9H3,(H2,92,117)(H2,93,118)(H,96,101)(H,100,122)(H,102,119)(H,103,126)(H,104,127)(H,105,120)(H,106,124)(H,107,125)(H,108,121)(H,109,123)(H4,94,95,97)/t51-,53+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1885.66 g/mol, XLogP of -0.39, 26 rotatable bonds, 18 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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(4-chlorophenyl)methyl]-30-(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-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 148611824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).