(3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C92H128N26O18S — CID 121386339

About (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 121386339) has the molecular formula C92H128N26O18S and a molecular weight of 1918.27 g/mol. Its IUPAC name is (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 121386339
• Molecular Formula: C92H128N26O18S
• Molecular Weight: 1918.27 g/mol
• Exact Mass: 1916.96
• IUPAC Name: (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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](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](Cc2cnc[nH]2)NC(=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(C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H128N26O18S/c1-9-11-29-72-86(131)106-62(28-20-32-99-92(95)96)80(125)114-71(79(124)102-45-76(94)121)47-137-48-77(122)105-67(35-53-22-14-13-15-23-53)88(133)115(6)52(5)78(123)111-69(40-75(93)120)90(135)118-33-21-31-73(118)87(132)110-66(39-57-44-98-50-104-57)84(129)107-63(34-51(3)4)81(126)109-65(38-56-43-97-49-103-56)83(128)108-64(36-54-41-100-60-26-18-16-24-58(54)60)82(127)113-70(46-119)85(130)112-68(37-55-42-101-61-27-19-17-25-59(55)61)89(134)117(8)74(30-12-10-2)91(136)116(72)7/h13-19,22-27,41-44,49-52,62-74,100-101,119H,9-12,20-21,28-40,45-48H2,1-8H3,(H2,93,120)(H2,94,121)(H,97,103)(H,98,104)(H,102,124)(H,105,122)(H,106,131)(H,107,129)(H,108,128)(H,109,126)(H,110,132)(H,111,123)(H,112,130)(H,113,127)(H,114,125)(H4,95,96,99)/t52?,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
• InChIKey: PINROWCPSUGCSI-BPFWXYJYSA-N
• XLogP: -2.15
• TPSA: 658.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.27
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	21
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,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 121386339) is (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-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](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](Cc2cnc[nH]2)NC(=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(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,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is PINROWCPSUGCSI-BPFWXYJYSA-N. The full InChI is InChI=1S/C92H128N26O18S/c1-9-11-29-72-86(131)106-62(28-20-32-99-92(95)96)80(125)114-71(79(124)102-45-76(94)121)47-137-48-77(122)105-67(35-53-22-14-13-15-23-53)88(133)115(6)52(5)78(123)111-69(40-75(93)120)90(135)118-33-21-31-73(118)87(132)110-66(39-57-44-98-50-104-57)84(129)107-63(34-51(3)4)81(126)109-65(38-56-43-97-49-103-56)83(128)108-64(36-54-41-100-60-26-18-16-24-58(54)60)82(127)113-70(46-119)85(130)112-68(37-55-42-101-61-27-19-17-25-59(55)61)89(134)117(8)74(30-12-10-2)91(136)116(72)7/h13-19,22-27,41-44,49-52,62-74,100-101,119H,9-12,20-21,28-40,45-48H2,1-8H3,(H2,93,120)(H2,94,121)(H,97,103)(H,98,104)(H,102,124)(H,105,122)(H,106,131)(H,107,129)(H,108,128)(H,109,126)(H,110,132)(H,111,123)(H,112,130)(H,113,127)(H,114,125)(H4,95,96,99)/t52?,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1.

What are the key properties of (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1918.27 g/mol, XLogP of -2.15, 28 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-36,42-bis(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 121386339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).