N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide

C56H79N9O10 — CID 46183878

About N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide

N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide (PubChem CID 46183878) has the molecular formula C56H79N9O10 and a molecular weight of 1038.30 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide
• PubChem CID: 46183878
• Molecular Formula: C56H79N9O10
• Molecular Weight: 1038.30 g/mol
• Exact Mass: 1037.59
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CC(N)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)O)NC3=O)cc2)cc1
• InChI: InChI=1S/C56H79N9O10/c1-3-4-5-6-7-10-33-75-43-27-23-39(24-28-43)38-19-21-40(22-20-38)50(68)60-44-14-11-31-59-53(71)48-34-41(58)35-65(48)55(73)46(13-8-9-30-57)62-51(69)45(29-18-37-16-25-42(67)26-17-37)61-54(72)47-15-12-32-64(47)56(74)49(36(2)66)63-52(44)70/h16-17,19-28,36,41,44-49,66-67H,3-15,18,29-35,57-58H2,1-2H3,(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)/t36?,41?,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: JMPXWZDBYOLAGN-MQLLKOQNSA-N
• XLogP: 3.32
• TPSA: 287.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.30
LogP ≤ 5	3.32
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)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide (CID 46183878) is N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide is CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CC(N)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)O)NC3=O)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide?

The InChIKey is JMPXWZDBYOLAGN-MQLLKOQNSA-N. The full InChI is InChI=1S/C56H79N9O10/c1-3-4-5-6-7-10-33-75-43-27-23-39(24-28-43)38-19-21-40(22-20-38)50(68)60-44-14-11-31-59-53(71)48-34-41(58)35-65(48)55(73)46(13-8-9-30-57)62-51(69)45(29-18-37-16-25-42(67)26-17-37)61-54(72)47-15-12-32-64(47)56(74)49(36(2)66)63-52(44)70/h16-17,19-28,36,41,44-49,66-67H,3-15,18,29-35,57-58H2,1-2H3,(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)/t36?,41?,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide?

N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide has a molecular weight of 1038.30 g/mol, XLogP of 3.32, 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)-26-amino-3-(4-aminobutyl)-15-(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-octoxyphenyl)benzamide is sourced from PubChem (CID 46183878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).