N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide

C61H81N9O10 — CID 57407664

About N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide (PubChem CID 57407664) has the molecular formula C61H81N9O10 and a molecular weight of 1100.37 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide
• PubChem CID: 57407664
• Molecular Formula: C61H81N9O10
• Molecular Weight: 1100.37 g/mol
• Exact Mass: 1099.61
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide
• SMILES: CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H](CCCN)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C61H81N9O10/c1-3-4-5-6-7-8-36-80-48-30-26-44(27-31-48)42-20-18-41(19-21-42)43-22-24-45(25-23-43)55(73)65-49-13-10-34-64-58(76)53-37-46(63)38-70(53)60(78)51(12-9-33-62)67-56(74)50(32-17-40-15-28-47(72)29-16-40)66-59(77)52-14-11-35-69(52)61(79)54(39(2)71)68-57(49)75/h15-16,18-31,39,46,49-54,71-72H,3-14,17,32-38,62-63H2,1-2H3,(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)/t39-,46+,49+,50+,51+,52+,53+,54+/m1/s1
• InChIKey: XFMACPVBZMUZNO-SHDQRYDJSA-N
• XLogP: 4.60
• TPSA: 287.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.37
LogP ≤ 5	4.60
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-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide (CID 57407664) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H](CCCN)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide?

The InChIKey is XFMACPVBZMUZNO-SHDQRYDJSA-N. The full InChI is InChI=1S/C61H81N9O10/c1-3-4-5-6-7-8-36-80-48-30-26-44(27-31-48)42-20-18-41(19-21-42)43-22-24-45(25-23-43)55(73)65-49-13-10-34-64-58(76)53-37-46(63)38-70(53)60(78)51(12-9-33-62)67-56(74)50(32-17-40-15-28-47(72)29-16-40)66-59(77)52-14-11-35-69(52)61(79)54(39(2)71)68-57(49)75/h15-16,18-31,39,46,49-54,71-72H,3-14,17,32-38,62-63H2,1-2H3,(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)/t39-,46+,49+,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide has a molecular weight of 1100.37 g/mol, XLogP of 4.60, 19 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-[(1R)-1-hydroxyethyl]-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-(4-octoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 57407664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).