3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide

C20H33N7O6S — CID 136659919

About 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide

3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide (PubChem CID 136659919) has the molecular formula C20H33N7O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide.

Molecular Properties

• Compound Name: 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide
• PubChem CID: 136659919
• Molecular Formula: C20H33N7O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.22
• IUPAC Name: 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide
• SMILES: [H]/N=C(/CCCC(NC(=O)C(CC(C)C)C(CCC)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
• InChI: InChI=1S/C20H33N7O6S/c1-4-6-16(26(31)12-28)14(11-13(2)3)18(29)23-15(7-5-8-17(21)25-27(32)33)19(30)24-20-22-9-10-34-20/h9-10,12-16,31H,4-8,11H2,1-3H3,(H2,21,25)(H,23,29)(H,22,24,30)
• InChIKey: WVHJVZJGGQTVBO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 190.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The IUPAC name of 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide (CID 136659919) is 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide.

What is the SMILES notation for 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The canonical SMILES for 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide is [H]/N=C(/CCCC(NC(=O)C(CC(C)C)C(CCC)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-].

What is the InChIKey of 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The InChIKey is WVHJVZJGGQTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6S/c1-4-6-16(26(31)12-28)14(11-13(2)3)18(29)23-15(7-5-8-17(21)25-27(32)33)19(30)24-20-22-9-10-34-20/h9-10,12-16,31H,4-8,11H2,1-3H3,(H2,21,25)(H,23,29)(H,22,24,30).

What are the key properties of 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide?

3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide has a molecular weight of 499.59 g/mol, XLogP of 2.17, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide is sourced from PubChem (CID 136659919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).