N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide

C19H32N4O7S — CID 91195124

About N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide

N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide (PubChem CID 91195124) has the molecular formula C19H32N4O7S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide
• PubChem CID: 91195124
• Molecular Formula: C19H32N4O7S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.20
• IUPAC Name: N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide
• SMILES: NC(C=O)CCCCNC(=O)COCCOCCn1c(O)cc(SCC(N)C=O)c1O
• InChI: InChI=1S/C19H32N4O7S/c20-14(10-24)3-1-2-4-22-17(26)12-30-8-7-29-6-5-23-18(27)9-16(19(23)28)31-13-15(21)11-25/h9-11,14-15,27-28H,1-8,12-13,20-21H2,(H,22,26)
• InChIKey: NTNUEADUTNUTBJ-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?

The IUPAC name of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide (CID 91195124) is N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide is NC(C=O)CCCCNC(=O)COCCOCCn1c(O)cc(SCC(N)C=O)c1O.

What is the InChIKey of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?

The InChIKey is NTNUEADUTNUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O7S/c20-14(10-24)3-1-2-4-22-17(26)12-30-8-7-29-6-5-23-18(27)9-16(19(23)28)31-13-15(21)11-25/h9-11,14-15,27-28H,1-8,12-13,20-21H2,(H,22,26).

What are the key properties of N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide?

N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide has a molecular weight of 460.55 g/mol, XLogP of -0.64, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 91195124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).