acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide

C22H36N6O6 — CID 10184324

About acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide

acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide (PubChem CID 10184324) has the molecular formula C22H36N6O6 and a molecular weight of 480.57 g/mol. Its IUPAC name is acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide.

Molecular Properties

• Compound Name: acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide
• PubChem CID: 10184324
• Molecular Formula: C22H36N6O6
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.27
• IUPAC Name: acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide
• SMILES: CC(=O)O.CC(C)(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C20H32N6O4.C2H4O2/c1-20(2,3)18(30)26-14(5-4-10-24-19(22)23)17(29)25-15(16(21)28)11-12-6-8-13(27)9-7-12;1-2(3)4/h6-9,14-15,27H,4-5,10-11H2,1-3H3,(H2,21,28)(H,25,29)(H,26,30)(H4,22,23,24);1H3,(H,3,4)
• InChIKey: IYQNQZQUITWGFH-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide?

The IUPAC name of acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide (CID 10184324) is acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide.

What is the SMILES notation for acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide?

The canonical SMILES for acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide is CC(=O)O.CC(C)(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide?

The InChIKey is IYQNQZQUITWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O4.C2H4O2/c1-20(2,3)18(30)26-14(5-4-10-24-19(22)23)17(29)25-15(16(21)28)11-12-6-8-13(27)9-7-12;1-2(3)4/h6-9,14-15,27H,4-5,10-11H2,1-3H3,(H2,21,28)(H,25,29)(H,26,30)(H4,22,23,24);1H3,(H,3,4).

What are the key properties of acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide?

acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide has a molecular weight of 480.57 g/mol, XLogP of -0.42, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide is sourced from PubChem (CID 10184324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).