N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide

C18H37N3O5S — CID 167310634

About N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide

N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide (PubChem CID 167310634) has the molecular formula C18H37N3O5S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
• PubChem CID: 167310634
• Molecular Formula: C18H37N3O5S
• Molecular Weight: 407.58 g/mol
• Exact Mass: 407.25
• IUPAC Name: N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
• SMILES: CC(S)CC(=O)NCCOCCOCCOCCC(=O)NCCNC(C)C
• InChI: InChI=1S/C18H37N3O5S/c1-15(2)19-5-6-20-17(22)4-8-24-10-12-26-13-11-25-9-7-21-18(23)14-16(3)27/h15-16,19,27H,4-14H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: QFCAIVDIUOQYGI-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 97.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.58
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?

The IUPAC name of N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide (CID 167310634) is N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide.

What is the SMILES notation for N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?

The canonical SMILES for N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide is CC(S)CC(=O)NCCOCCOCCOCCC(=O)NCCNC(C)C.

What is the InChIKey of N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?

The InChIKey is QFCAIVDIUOQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O5S/c1-15(2)19-5-6-20-17(22)4-8-24-10-12-26-13-11-25-9-7-21-18(23)14-16(3)27/h15-16,19,27H,4-14H2,1-3H3,(H,20,22)(H,21,23).

What are the key properties of N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide?

N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide has a molecular weight of 407.58 g/mol, XLogP of 0.37, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide is sourced from PubChem (CID 167310634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).