(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide

C20H34N8O6S — CID 90830053

About (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide

(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide (PubChem CID 90830053) has the molecular formula C20H34N8O6S and a molecular weight of 514.61 g/mol. Its IUPAC name is (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide
• PubChem CID: 90830053
• Molecular Formula: C20H34N8O6S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.23
• IUPAC Name: (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide
• SMILES: CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN(C)N=N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
• InChI: InChI=1S/C20H34N8O6S/c1-5-7-17(27(32)13-29)15(12-14(2)3)18(30)22-16(19(31)23-20-21-9-11-35-20)8-6-10-26(4)24-25-28(33)34/h9,11,13-17,32H,5-8,10,12H2,1-4H3,(H,22,30)(H,21,23,31)/t15-,16+,17+/m1/s1
• InChIKey: IZKRQCJEDIGGEV-IKGGRYGDSA-N
• XLogP: 2.52
• TPSA: 182.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide?

The IUPAC name of (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide (CID 90830053) is (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide.

What is the SMILES notation for (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide?

The canonical SMILES for (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide is CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN(C)N=N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O.

What is the InChIKey of (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide?

The InChIKey is IZKRQCJEDIGGEV-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H34N8O6S/c1-5-7-17(27(32)13-29)15(12-14(2)3)18(30)22-16(19(31)23-20-21-9-11-35-20)8-6-10-26(4)24-25-28(33)34/h9,11,13-17,32H,5-8,10,12H2,1-4H3,(H,22,30)(H,21,23,31)/t15-,16+,17+/m1/s1.

What are the key properties of (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide?

(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide has a molecular weight of 514.61 g/mol, XLogP of 2.52, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide is sourced from PubChem (CID 90830053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).