2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide

C₁₄H₂₆N₆O₉ — CID 123586058

About 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide

2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide (PubChem CID 123586058) has the molecular formula C₁₄H₂₆N₆O₉ and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide
• PubChem CID: 123586058
• Molecular Formula: C₁₄H₂₆N₆O₉
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.18
• IUPAC Name: 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide
• SMILES: NC(=O)NC(=O)NC(CO)C(=O)NCCOCCOCC(=O)NC(CO)C(N)=O
• InChI: InChI=1S/C14H26N6O9/c15-11(24)8(5-21)18-10(23)7-29-4-3-28-2-1-17-12(25)9(6-22)19-14(27)20-13(16)26/h8-9,21-22H,1-7H2,(H2,15,24)(H,17,25)(H,18,23)(H4,16,19,20,26,27)
• InChIKey: MCXXFAZJEANOFA-UHFFFAOYSA-N
• XLogP: -5.16
• TPSA: 244.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide?

The IUPAC name of 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide (CID 123586058) is 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide.

What is the SMILES notation for 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide?

The canonical SMILES for 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide is NC(=O)NC(=O)NC(CO)C(=O)NCCOCCOCC(=O)NC(CO)C(N)=O.

What is the InChIKey of 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide?

The InChIKey is MCXXFAZJEANOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O9/c15-11(24)8(5-21)18-10(23)7-29-4-3-28-2-1-17-12(25)9(6-22)19-14(27)20-13(16)26/h8-9,21-22H,1-7H2,(H2,15,24)(H,17,25)(H,18,23)(H4,16,19,20,26,27).

What are the key properties of 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide?

2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide has a molecular weight of 422.40 g/mol, XLogP of -5.16, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 123586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123586058 — identifiers, structure, computed properties (public domain)

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