5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide

C31H56N6O12 — CID 139435227

About 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide

5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide (PubChem CID 139435227) has the molecular formula C31H56N6O12 and a molecular weight of 704.82 g/mol. Its IUPAC name is 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide.

Molecular Properties

• Compound Name: 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide
• PubChem CID: 139435227
• Molecular Formula: C31H56N6O12
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.40
• IUPAC Name: 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide
• SMILES: CNC(=O)C(CCCNC(N)O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C31H56N6O12/c1-23(2)28(30(42)35-24(29(41)33-3)5-4-9-34-31(32)43)36-25(38)8-11-44-13-15-46-17-19-48-21-22-49-20-18-47-16-14-45-12-10-37-26(39)6-7-27(37)40/h6-7,23-24,28,31,34,43H,4-5,8-22,32H2,1-3H3,(H,33,41)(H,35,42)(H,36,38)
• InChIKey: LKDXJDXJJBXUOL-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 238.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide?

The IUPAC name of 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide (CID 139435227) is 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide.

What is the SMILES notation for 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide?

The canonical SMILES for 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide is CNC(=O)C(CCCNC(N)O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide?

The InChIKey is LKDXJDXJJBXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N6O12/c1-23(2)28(30(42)35-24(29(41)33-3)5-4-9-34-31(32)43)36-25(38)8-11-44-13-15-46-17-19-48-21-22-49-20-18-47-16-14-45-12-10-37-26(39)6-7-27(37)40/h6-7,23-24,28,31,34,43H,4-5,8-22,32H2,1-3H3,(H,33,41)(H,35,42)(H,36,38).

What are the key properties of 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide?

5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide has a molecular weight of 704.82 g/mol, XLogP of -2.62, 31 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide is sourced from PubChem (CID 139435227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).