N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C36H43N5O4 — CID 118983681

About N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 118983681) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 118983681
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(N)C(C)(C)C
• InChI: InChI=1S/C36H43N5O4/c1-24-28(13-10-15-31(24)42)34(44)39-30(21-25-11-6-5-7-12-25)32(43)23-41(40-35(45)33(37)36(2,3)4)22-26-16-18-27(19-17-26)29-14-8-9-20-38-29/h5-20,30,32-33,42-43H,21-23,37H2,1-4H3,(H,39,44)(H,40,45)
• InChIKey: LXAIHCVEMDRSHR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 118983681) is N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(N)C(C)(C)C.

What is the InChIKey of N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is LXAIHCVEMDRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-24-28(13-10-15-31(24)42)34(44)39-30(21-25-11-6-5-7-12-25)32(43)23-41(40-35(45)33(37)36(2,3)4)22-26-16-18-27(19-17-26)29-14-8-9-20-38-29/h5-20,30,32-33,42-43H,21-23,37H2,1-4H3,(H,39,44)(H,40,45).

What are the key properties of N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 609.77 g/mol, XLogP of 4.37, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2-amino-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 118983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).