N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C23H28N8O3 — CID 44517711

About N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 44517711) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
• PubChem CID: 44517711
• Molecular Formula: C23H28N8O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
• SMILES: Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N
• InChI: InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)/t16-/m0/s1
• InChIKey: NVOCHHPUHMFGSJ-INIZCTEOSA-N
• XLogP: 1.21
• TPSA: 164.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 44517711) is N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N.

What is the InChIKey of N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

The InChIKey is NVOCHHPUHMFGSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)/t16-/m0/s1.

What are the key properties of N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 44517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).