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

C24H29N7O4 — CID 45270207

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

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 45270207) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 45270207
• Molecular Formula: C24H29N7O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.23
• IUPAC Name: 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• SMILES: COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
• InChI: InChI=1S/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)/t17-/m0/s1
• InChIKey: GXDULIFEODNFQZ-KRWDZBQOSA-N
• XLogP: 1.89
• TPSA: 147.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
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 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 45270207) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1.

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

The InChIKey is GXDULIFEODNFQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)/t17-/m0/s1.

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

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 45270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).