N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C16H23ClFN5O5 — CID 162739150

About N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 162739150) has the molecular formula C16H23ClFN5O5 and a molecular weight of 419.84 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 162739150
• Molecular Formula: C16H23ClFN5O5
• Molecular Weight: 419.84 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl)no1
• InChI: InChI=1S/C16H23ClFN5O5/c1-8(2)6-10(20-14(25)11-7-9(3)28-22-11)15(26)21-23(5-4-12(19)24)16(27)13(17)18/h7-8,10,13H,4-6H2,1-3H3,(H2,19,24)(H,20,25)(H,21,26)/t10-,13+/m0/s1
• InChIKey: QTXYZQPUYLPWTK-GXFFZTMASA-N
• XLogP: 0.40
• TPSA: 147.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.84
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 162739150) is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl)no1.

What is the InChIKey of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is QTXYZQPUYLPWTK-GXFFZTMASA-N. The full InChI is InChI=1S/C16H23ClFN5O5/c1-8(2)6-10(20-14(25)11-7-9(3)28-22-11)15(26)21-23(5-4-12(19)24)16(27)13(17)18/h7-8,10,13H,4-6H2,1-3H3,(H2,19,24)(H,20,25)(H,21,26)/t10-,13+/m0/s1.

What are the key properties of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 419.84 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162739150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).