N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide

C54H75N9O10 — CID 57407874

About N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide (PubChem CID 57407874) has the molecular formula C54H75N9O10 and a molecular weight of 1010.25 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
• PubChem CID: 57407874
• Molecular Formula: C54H75N9O10
• Molecular Weight: 1010.25 g/mol
• Exact Mass: 1009.56
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](CCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC3=O)cc2)cc1
• InChI: InChI=1S/C54H75N9O10/c1-2-3-4-5-6-7-31-73-41-25-21-37(22-26-41)36-17-19-38(20-18-36)48(66)58-42-12-9-29-57-51(69)47-32-39(56)33-63(47)53(71)44(11-8-28-55)60-50(68)43(27-16-35-14-23-40(65)24-15-35)59-52(70)46-13-10-30-62(46)54(72)45(34-64)61-49(42)67/h14-15,17-26,39,42-47,64-65H,2-13,16,27-34,55-56H2,1H3,(H,57,69)(H,58,66)(H,59,70)(H,60,68)(H,61,67)/t39-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: OKNHEVBTVIDFGZ-CQQSQEPSSA-N
• XLogP: 2.54
• TPSA: 287.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.25
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide (CID 57407874) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide is CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](CCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC3=O)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The InChIKey is OKNHEVBTVIDFGZ-CQQSQEPSSA-N. The full InChI is InChI=1S/C54H75N9O10/c1-2-3-4-5-6-7-31-73-41-25-21-37(22-26-41)36-17-19-38(20-18-36)48(66)58-42-12-9-29-57-51(69)47-32-39(56)33-63(47)53(71)44(11-8-28-55)60-50(68)43(27-16-35-14-23-40(65)24-15-35)59-52(70)46-13-10-30-62(46)54(72)45(34-64)61-49(42)67/h14-15,17-26,39,42-47,64-65H,2-13,16,27-34,55-56H2,1H3,(H,57,69)(H,58,66)(H,59,70)(H,60,68)(H,61,67)/t39-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide has a molecular weight of 1010.25 g/mol, XLogP of 2.54, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide is sourced from PubChem (CID 57407874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).