N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid

C47H88N4O13 — CID 158453663

About N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid

N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid (PubChem CID 158453663) has the molecular formula C47H88N4O13 and a molecular weight of 917.24 g/mol. Its IUPAC name is N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 158453663
• Molecular Formula: C47H88N4O13
• Molecular Weight: 917.24 g/mol
• Exact Mass: 916.63
• IUPAC Name: N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid
• SMILES: CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(C)=O)C(=O)CN
• InChI: InChI=1S/C24H45N3O8.C23H43NO5/c1-20(28)7-6-11-32-13-16-35-19-24(31)27-10-12-33-14-15-34-18-21(29)8-4-3-5-9-22(26-2)23(30)17-25;1-2-17-20(23(28)29)24-21(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-22(26)27/h22,26H,3-19,25H2,1-2H3,(H,27,31);20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t22-;20-/m00/s1
• InChIKey: HEHOYPPPHQHURL-RMFCRPEKSA-N
• XLogP: 5.86
• TPSA: 258.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.24
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid (CID 158453663) is N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid is CCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(C)=O)C(=O)CN.

What is the InChIKey of N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HEHOYPPPHQHURL-RMFCRPEKSA-N. The full InChI is InChI=1S/C24H45N3O8.C23H43NO5/c1-20(28)7-6-11-32-13-16-35-19-24(31)27-10-12-33-14-15-34-18-21(29)8-4-3-5-9-22(26-2)23(30)17-25;1-2-17-20(23(28)29)24-21(25)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-22(26)27/h22,26H,3-19,25H2,1-2H3,(H,27,31);20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t22-;20-/m00/s1.

What are the key properties of N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid?

N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 917.24 g/mol, XLogP of 5.86, 47 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(8S)-10-amino-8-(methylamino)-2,9-dioxodecoxy]ethoxy]ethyl]-2-[2-(4-oxopentoxy)ethoxy]acetamide;18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158453663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).