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

C86H121N23O17S — CID 123216353

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

N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 123216353) has the molecular formula C86H121N23O17S and a molecular weight of 1781.12 g/mol. Its IUPAC name is N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 123216353
• Molecular Formula: C86H121N23O17S
• Molecular Weight: 1781.12 g/mol
• Exact Mass: 1779.90
• IUPAC Name: N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCCC1CC(=O)CN(C)C(=O)C(CCCC)N(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NCCSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C86H121N23O17S/c1-9-10-27-70-85(126)105(5)44-56(111)35-52(22-18-29-93-86(89)90)75(116)104-68(76(117)96-43-72(88)113)47-127-32-30-92-63(34-51-20-12-11-13-21-51)82(123)107(7)50(4)74(115)100-66(39-71(87)112)84(125)109-31-19-28-69(109)80(121)99-62(38-55-42-91-48-97-55)78(119)101-64(33-49(2)3)81(122)106(6)45-73(114)98-61(36-53-40-94-59-25-16-14-23-57(53)59)77(118)103-67(46-110)79(120)102-65(83(124)108(70)8)37-54-41-95-60-26-17-15-24-58(54)60/h11-17,20-21,23-26,40-42,48-50,52,61-70,92,94-95,110H,9-10,18-19,22,27-39,43-47H2,1-8H3,(H2,87,112)(H2,88,113)(H,91,97)(H,96,117)(H,98,114)(H,99,121)(H,100,115)(H,101,119)(H,102,120)(H,103,118)(H,104,116)(H4,89,90,93)
• InChIKey: ORELUZPWQZICDT-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 592.02 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.12
LogP ≤ 5	-2.13
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 N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 123216353) is N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

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

The canonical SMILES for N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCCC1CC(=O)CN(C)C(=O)C(CCCC)N(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NCCSCC(C(=O)NCC(N)=O)NC1=O.

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

The InChIKey is ORELUZPWQZICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H121N23O17S/c1-9-10-27-70-85(126)105(5)44-56(111)35-52(22-18-29-93-86(89)90)75(116)104-68(76(117)96-43-72(88)113)47-127-32-30-92-63(34-51-20-12-11-13-21-51)82(123)107(7)50(4)74(115)100-66(39-71(87)112)84(125)109-31-19-28-69(109)80(121)99-62(38-55-42-91-48-97-55)78(119)101-64(33-49(2)3)81(122)106(6)45-73(114)98-61(36-53-40-94-59-25-16-14-23-57(53)59)77(118)103-67(46-110)79(120)102-65(83(124)108(70)8)37-54-41-95-60-26-17-15-24-58(54)60/h11-17,20-21,23-26,40-42,48-50,52,61-70,92,94-95,110H,9-10,18-19,22,27-39,43-47H2,1-8H3,(H2,87,112)(H2,88,113)(H,91,97)(H,96,117)(H,98,114)(H,99,121)(H,100,115)(H,101,119)(H,102,120)(H,103,118)(H,104,116)(H4,89,90,93).

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

N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1781.12 g/mol, XLogP of -2.13, 23 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44-tridecaoxo-13-thia-1,4,7,10,16,22,25,28,31,34,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 123216353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).