16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

C37H62N4O15 — CID 58419209

About 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 58419209) has the molecular formula C37H62N4O15 and a molecular weight of 802.92 g/mol. Its IUPAC name is 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 58419209
• Molecular Formula: C37H62N4O15
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.42
• IUPAC Name: 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)ON1C(=O)CCC1=O)C(=O)O
• InChI: InChI=1S/C37H62N4O15/c42-30(16-15-29(37(50)51)40-31(43)13-11-9-7-5-3-1-2-4-6-8-10-12-14-35(47)48)38-19-21-52-23-25-54-27-32(44)39-20-22-53-24-26-55-28-36(49)56-41-33(45)17-18-34(41)46/h29H,1-28H2,(H,38,42)(H,39,44)(H,40,43)(H,47,48)(H,50,51)/t29-/m0/s1
• InChIKey: HKWKJNMXIVRPQD-LJAQVGFWSA-N
• XLogP: 1.79
• TPSA: 262.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 58419209) is 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)ON1C(=O)CCC1=O)C(=O)O.

What is the InChIKey of 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is HKWKJNMXIVRPQD-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H62N4O15/c42-30(16-15-29(37(50)51)40-31(43)13-11-9-7-5-3-1-2-4-6-8-10-12-14-35(47)48)38-19-21-52-23-25-54-27-32(44)39-20-22-53-24-26-55-28-36(49)56-41-33(45)17-18-34(41)46/h29H,1-28H2,(H,38,42)(H,39,44)(H,40,43)(H,47,48)(H,50,51)/t29-/m0/s1.

What are the key properties of 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 802.92 g/mol, XLogP of 1.79, 37 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 58419209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).