18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

C37H68N4O11 — CID 157390777

About 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (PubChem CID 157390777) has the molecular formula C37H68N4O11 and a molecular weight of 744.97 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 157390777
• Molecular Formula: C37H68N4O11
• Molecular Weight: 744.97 g/mol
• Exact Mass: 744.49
• IUPAC Name: 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C37H68N4O11/c1-30(2)41-52-28-31(42)18-17-23-38-35(45)29-51-27-26-50-25-24-39-33(43)22-21-32(37(48)49)40-34(44)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47/h30,32,41H,3-29H2,1-2H3,(H,38,45)(H,39,43)(H,40,44)(H,46,47)(H,48,49)/t32-/m0/s1
• InChIKey: NFZIEHZHCOVNCO-YTTGMZPUSA-N
• XLogP: 4.21
• TPSA: 218.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (CID 157390777) is 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is CC(C)NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The InChIKey is NFZIEHZHCOVNCO-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H68N4O11/c1-30(2)41-52-28-31(42)18-17-23-38-35(45)29-51-27-26-50-25-24-39-33(43)22-21-32(37(48)49)40-34(44)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47/h30,32,41H,3-29H2,1-2H3,(H,38,45)(H,39,43)(H,40,44)(H,46,47)(H,48,49)/t32-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid has a molecular weight of 744.97 g/mol, XLogP of 4.21, 38 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 157390777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).