4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide

C41H53N7O13 — CID 20978633

About 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide

4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide (PubChem CID 20978633) has the molecular formula C41H53N7O13 and a molecular weight of 851.91 g/mol. Its IUPAC name is 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide.

Molecular Properties

• Compound Name: 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide
• PubChem CID: 20978633
• Molecular Formula: C41H53N7O13
• Molecular Weight: 851.91 g/mol
• Exact Mass: 851.37
• IUPAC Name: 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide
• SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O.CCN(C1c2ccccc2Nc2ccccc21)[N+](=O)[O-]
• InChI: InChI=1S/C26H38N4O11.C15H15N3O2/c1-13(24(37)30-17(23(27)36)9-10-19(33)34)28-25(38)14(2)40-22-20(29-15(3)32)26(41-18(11-31)21(22)35)39-12-16-7-5-4-6-8-16;1-2-17(18(19)20)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h4-8,13-14,17-18,20-22,26,31,35H,9-12H2,1-3H3,(H2,27,36)(H,28,38)(H,29,32)(H,30,37)(H,33,34);3-10,15-16H,2H2,1H3
• InChIKey: VBYQKMSXIRYHCF-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 294.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.91
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide?

The IUPAC name of 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide (CID 20978633) is 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide.

What is the SMILES notation for 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide?

The canonical SMILES for 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide is CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O.CCN(C1c2ccccc2Nc2ccccc21)[N+](=O)[O-].

What is the InChIKey of 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide?

The InChIKey is VBYQKMSXIRYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O11.C15H15N3O2/c1-13(24(37)30-17(23(27)36)9-10-19(33)34)28-25(38)14(2)40-22-20(29-15(3)32)26(41-18(11-31)21(22)35)39-12-16-7-5-4-6-8-16;1-2-17(18(19)20)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h4-8,13-14,17-18,20-22,26,31,35H,9-12H2,1-3H3,(H2,27,36)(H,28,38)(H,29,32)(H,30,37)(H,33,34);3-10,15-16H,2H2,1H3.

What are the key properties of 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide?

4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide has a molecular weight of 851.91 g/mol, XLogP of 1.25, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide is sourced from PubChem (CID 20978633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).