N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid

C57H100N6O15 — CID 160779940

About N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid

N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid (PubChem CID 160779940) has the molecular formula C57H100N6O15 and a molecular weight of 1109.45 g/mol. Its IUPAC name is N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 160779940
• Molecular Formula: C57H100N6O15
• Molecular Weight: 1109.45 g/mol
• Exact Mass: 1108.72
• IUPAC Name: N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCCC(C)=O.C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C36H61N5O10.C21H39NO5/c1-3-8-31(43)11-7-17-48-19-21-50-26-36(47)40-16-18-49-20-22-51-25-35(46)39-15-5-4-10-29(33(44)12-6-9-28(2)42)13-14-34(45)32(37)23-30-24-38-27-41-30;1-18(21(26)27)22-19(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h24,27,29,32H,3-23,25-26,37H2,1-2H3,(H,38,41)(H,39,46)(H,40,47);18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t29?,32-;18-/m00/s1
• InChIKey: SALCDVMNQDVWEP-WWGZDLAOSA-N
• XLogP: 7.09
• TPSA: 321.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 54
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.45
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid (CID 160779940) is N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid is CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CCC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCCC(C)=O.C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The InChIKey is SALCDVMNQDVWEP-WWGZDLAOSA-N. The full InChI is InChI=1S/C36H61N5O10.C21H39NO5/c1-3-8-31(43)11-7-17-48-19-21-50-26-36(47)40-16-18-49-20-22-51-25-35(46)39-15-5-4-10-29(33(44)12-6-9-28(2)42)13-14-34(45)32(37)23-30-24-38-27-41-30;1-18(21(26)27)22-19(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h24,27,29,32H,3-23,25-26,37H2,1-2H3,(H,38,41)(H,39,46)(H,40,47);18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t29?,32-;18-/m00/s1.

What are the key properties of N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1109.45 g/mol, XLogP of 7.09, 54 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 160779940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).