(2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide

C25H31N7O5 — CID 153140370

About (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide

(2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide (PubChem CID 153140370) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide
• PubChem CID: 153140370
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(-n3cccn3)c2)no1
• InChI: InChI=1S/C25H31N7O5/c1-16-13-20(31-37-16)24(36)29-19(15-21(33)30-25(2,3)4)23(35)27-11-10-26-22(34)17-7-5-8-18(14-17)32-12-6-9-28-32/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,26,34)(H,27,35)(H,29,36)(H,30,33)/t19-/m0/s1
• InChIKey: VYMVWGHTXJBCAW-IBGZPJMESA-N
• XLogP: 1.12
• TPSA: 160.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide?

The IUPAC name of (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide (CID 153140370) is (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide.

What is the SMILES notation for (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide?

The canonical SMILES for (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide is Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(-n3cccn3)c2)no1.

What is the InChIKey of (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide?

The InChIKey is VYMVWGHTXJBCAW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N7O5/c1-16-13-20(31-37-16)24(36)29-19(15-21(33)30-25(2,3)4)23(35)27-11-10-26-22(34)17-7-5-8-18(14-17)32-12-6-9-28-32/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,26,34)(H,27,35)(H,29,36)(H,30,33)/t19-/m0/s1.

What are the key properties of (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide?

(2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide has a molecular weight of 509.57 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide is sourced from PubChem (CID 153140370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).