(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide

C20H32N8O6 — CID 46230340

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide (PubChem CID 46230340) has the molecular formula C20H32N8O6 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
• PubChem CID: 46230340
• Molecular Formula: C20H32N8O6
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.24
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NO
• InChI: InChI=1S/C20H32N8O6/c1-12(2)16(25-17(29)14(21)11-13-7-4-3-5-8-13)19(31)24-15(18(30)27-32)9-6-10-23-20(22)26-28(33)34/h3-5,7-8,12,14-16,32H,6,9-11,21H2,1-2H3,(H,24,31)(H,25,29)(H,27,30)(H3,22,23,26)/t14-,15-,16-/m0/s1
• InChIKey: BWUASXBEWIUMRX-JYJNAYRXSA-N
• XLogP: -1.44
• TPSA: 227.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide (CID 46230340) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NO.

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide?

The InChIKey is BWUASXBEWIUMRX-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H32N8O6/c1-12(2)16(25-17(29)14(21)11-13-7-4-3-5-8-13)19(31)24-15(18(30)27-32)9-6-10-23-20(22)26-28(33)34/h3-5,7-8,12,14-16,32H,6,9-11,21H2,1-2H3,(H,24,31)(H,25,29)(H,27,30)(H3,22,23,26)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide?

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide has a molecular weight of 480.53 g/mol, XLogP of -1.44, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide is sourced from PubChem (CID 46230340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).