16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid

C36H62N2O13 — CID 153084493

About 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid (PubChem CID 153084493) has the molecular formula C36H62N2O13 and a molecular weight of 730.89 g/mol. Its IUPAC name is 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 153084493
• Molecular Formula: C36H62N2O13
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.43
• IUPAC Name: 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
• SMILES: O=CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C36H62N2O13/c39-21-19-31(41)28-50-26-25-49-23-20-37-34(43)29-51-27-24-48-22-13-14-30(40)17-18-32(36(46)47)38-33(42)15-11-9-7-5-3-1-2-4-6-8-10-12-16-35(44)45/h21,32H,1-20,22-29H2,(H,37,43)(H,38,42)(H,44,45)(H,46,47)/t32-/m0/s1
• InChIKey: VNXWTOIRBKYXGF-YTTGMZPUSA-N
• XLogP: 3.57
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid (CID 153084493) is 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid is O=CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid?

The InChIKey is VNXWTOIRBKYXGF-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H62N2O13/c39-21-19-31(41)28-50-26-25-49-23-20-37-34(43)29-51-27-24-48-22-13-14-30(40)17-18-32(36(46)47)38-33(42)15-11-9-7-5-3-1-2-4-6-8-10-12-16-35(44)45/h21,32H,1-20,22-29H2,(H,37,43)(H,38,42)(H,44,45)(H,46,47)/t32-/m0/s1.

What are the key properties of 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid has a molecular weight of 730.89 g/mol, XLogP of 3.57, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 153084493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).