(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide

C10H22N8O4 — CID 46936229

About (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide

(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide (PubChem CID 46936229) has the molecular formula C10H22N8O4 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
• PubChem CID: 46936229
• Molecular Formula: C10H22N8O4
• Molecular Weight: 318.34 g/mol
• Exact Mass: 318.18
• IUPAC Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
• SMILES: NCC[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O
• InChI: InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7+/m0/s1
• InChIKey: KUZKVXUOMSVPOA-NKWVEPMBSA-N
• XLogP: -3.49
• TPSA: 217.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.34
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide (CID 46936229) is (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide is NCC[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.

What is the InChIKey of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide?

The InChIKey is KUZKVXUOMSVPOA-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide?

(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide has a molecular weight of 318.34 g/mol, XLogP of -3.49, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 46936229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).