N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide

C85H135N17O13 — CID 177481527

About N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide

N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide (PubChem CID 177481527) has the molecular formula C85H135N17O13 and a molecular weight of 1603.12 g/mol. Its IUPAC name is N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide
• PubChem CID: 177481527
• Molecular Formula: C85H135N17O13
• Molecular Weight: 1603.12 g/mol
• Exact Mass: 1602.04
• IUPAC Name: N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC1CCCCNC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C2CCCCN(CC(=O)NC(Cc3ccccc3)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)N2)C(=O)C(CCCCN)NC1=O
• InChI: InChI=1S/C85H135N17O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-48-74(104)92-63-45-28-34-53-91-76(106)72(58-73(90)103)101-81(111)64(42-24-30-49-86)94-78(108)67-46-29-35-54-102(85(115)68(98-77(63)107)47-27-33-52-89)59-75(105)93-69(55-60-36-17-14-18-37-60)82(112)95-65(43-25-31-50-87)79(109)99-70(56-61-38-19-15-20-39-61)83(113)96-66(44-26-32-51-88)80(110)100-71(84(114)97-67)57-62-40-21-16-22-41-62/h14-22,36-41,63-72H,2-13,23-35,42-59,86-89H2,1H3,(H2,90,103)(H,91,106)(H,92,104)(H,93,105)(H,94,108)(H,95,112)(H,96,113)(H,97,114)(H,98,107)(H,99,109)(H,100,110)(H,101,111)
• InChIKey: HSYOJGIXARKPMH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 487.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide?

The IUPAC name of N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide (CID 177481527) is N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide.

What is the SMILES notation for N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide?

The canonical SMILES for N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC1CCCCNC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C2CCCCN(CC(=O)NC(Cc3ccccc3)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)N2)C(=O)C(CCCCN)NC1=O.

What is the InChIKey of N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide?

The InChIKey is HSYOJGIXARKPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H135N17O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-48-74(104)92-63-45-28-34-53-91-76(106)72(58-73(90)103)101-81(111)64(42-24-30-49-86)94-78(108)67-46-29-35-54-102(85(115)68(98-77(63)107)47-27-33-52-89)59-75(105)93-69(55-60-36-17-14-18-37-60)82(112)95-65(43-25-31-50-87)79(109)99-70(56-61-38-19-15-20-39-61)83(113)96-66(44-26-32-51-88)80(110)100-71(84(114)97-67)57-62-40-21-16-22-41-62/h14-22,36-41,63-72H,2-13,23-35,42-59,86-89H2,1H3,(H2,90,103)(H,91,106)(H,92,104)(H,93,105)(H,94,108)(H,95,112)(H,96,113)(H,97,114)(H,98,107)(H,99,109)(H,100,110)(H,101,111).

What are the key properties of N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide?

N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide has a molecular weight of 1603.12 g/mol, XLogP of 3.75, 39 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8,14,23,36-tetrakis(4-aminobutyl)-26-(2-amino-2-oxoethyl)-5,11,17-tribenzyl-3,6,9,12,15,18,21,24,27,34,37-undecaoxo-1,4,7,10,13,16,19,22,25,28,35-undecazabicyclo[18.17.4]hentetracontan-33-yl]hexadecanamide is sourced from PubChem (CID 177481527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).