N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C26H39N5O12 — CID 59628088

About N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59628088) has the molecular formula C26H39N5O12 and a molecular weight of 613.62 g/mol. Its IUPAC name is N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 59628088
• Molecular Formula: C26H39N5O12
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: NCC(O)COC(COCC(O)CNC(=O)CCN1C(=O)C=CC1=O)COCC(O)CNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H39N5O12/c27-9-17(32)14-43-20(15-41-12-18(33)10-28-21(35)5-7-30-23(37)1-2-24(30)38)16-42-13-19(34)11-29-22(36)6-8-31-25(39)3-4-26(31)40/h1-4,17-20,32-34H,5-16,27H2,(H,28,35)(H,29,36)
• InChIKey: OPAJOGCFXSRNPX-UHFFFAOYSA-N
• XLogP: -4.69
• TPSA: 247.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59628088) is N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCC(O)COC(COCC(O)CNC(=O)CCN1C(=O)C=CC1=O)COCC(O)CNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is OPAJOGCFXSRNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O12/c27-9-17(32)14-43-20(15-41-12-18(33)10-28-21(35)5-7-30-23(37)1-2-24(30)38)16-42-13-19(34)11-29-22(36)6-8-31-25(39)3-4-26(31)40/h1-4,17-20,32-34H,5-16,27H2,(H,28,35)(H,29,36).

What are the key properties of N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 613.62 g/mol, XLogP of -4.69, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-amino-2-hydroxypropoxy)-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59628088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).