(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide

C21H34N8O6 — CID 46230341

About (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 46230341) has the molecular formula C21H34N8O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 46230341
• Molecular Formula: C21H34N8O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)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/C21H34N8O6/c1-13(2)11-17(26-18(30)15(22)12-14-7-4-3-5-8-14)19(31)25-16(20(32)28-33)9-6-10-24-21(23)27-29(34)35/h3-5,7-8,13,15-17,33H,6,9-12,22H2,1-2H3,(H,25,31)(H,26,30)(H,28,32)(H3,23,24,27)/t15-,16-,17-/m0/s1
• InChIKey: VAIXJDVUSNCVHE-ULQDDVLXSA-N
• XLogP: -1.05
• TPSA: 227.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	-1.05
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)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 46230341) is (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)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)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is VAIXJDVUSNCVHE-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H34N8O6/c1-13(2)11-17(26-18(30)15(22)12-14-7-4-3-5-8-14)19(31)25-16(20(32)28-33)9-6-10-24-21(23)27-29(34)35/h3-5,7-8,13,15-17,33H,6,9-12,22H2,1-2H3,(H,25,31)(H,26,30)(H,28,32)(H3,23,24,27)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 494.55 g/mol, XLogP of -1.05, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 46230341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).