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

C59H77N9O9 — CID 57402174

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

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 57402174) has the molecular formula C59H77N9O9 and a molecular weight of 1056.32 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 57402174
• Molecular Formula: C59H77N9O9
• Molecular Weight: 1056.32 g/mol
• Exact Mass: 1055.58
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-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(C)C)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C59H77N9O9/c1-4-5-6-34-77-46-28-24-42(25-29-46)40-18-16-39(17-19-40)41-20-22-43(23-21-41)53(70)63-47-11-8-32-62-56(73)51-35-44(61)36-68(51)58(75)49(10-7-31-60)65-54(71)48(30-15-38-13-26-45(69)27-14-38)64-57(74)50-12-9-33-67(50)59(76)52(37(2)3)66-55(47)72/h13-14,16-29,37,44,47-52,69H,4-12,15,30-36,60-61H2,1-3H3,(H,62,73)(H,63,70)(H,64,74)(H,65,71)(H,66,72)/t44-,47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: FXRQKWAZCVEKKJ-VNWGBVOMSA-N
• XLogP: 4.70
• TPSA: 267.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.32
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 57402174) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

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

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-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(C)C)NC4=O)cc3)cc2)cc1.

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

The InChIKey is FXRQKWAZCVEKKJ-VNWGBVOMSA-N. The full InChI is InChI=1S/C59H77N9O9/c1-4-5-6-34-77-46-28-24-42(25-29-46)40-18-16-39(17-19-40)41-20-22-43(23-21-41)53(70)63-47-11-8-32-62-56(73)51-35-44(61)36-68(51)58(75)49(10-7-31-60)65-54(71)48(30-15-38-13-26-45(69)27-14-38)64-57(74)50-12-9-33-67(50)59(76)52(37(2)3)66-55(47)72/h13-14,16-29,37,44,47-52,69H,4-12,15,30-36,60-61H2,1-3H3,(H,62,73)(H,63,70)(H,64,74)(H,65,71)(H,66,72)/t44-,47-,48-,49-,50-,51-,52-/m0/s1.

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

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1056.32 g/mol, XLogP of 4.70, 16 rotatable bonds, 8 hydrogen bond donors, and 11 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)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 57402174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).