N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide

C36H39N3O5 — CID 52946881

About N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide

N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (PubChem CID 52946881) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 52946881
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• SMILES: Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](C)O)cc1
• InChI: InChI=1S/C36H39N3O5/c1-25-13-15-28(16-14-25)23-37-35(42)32(22-17-27-9-5-3-6-10-27)38-36(43)33(26(2)40)39-34(41)30-18-20-31(21-19-30)44-24-29-11-7-4-8-12-29/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1
• InChIKey: FBXMNEJMZXOASZ-DJDPXSJISA-N
• XLogP: 4.49
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (CID 52946881) is N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](C)O)cc1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

The InChIKey is FBXMNEJMZXOASZ-DJDPXSJISA-N. The full InChI is InChI=1S/C36H39N3O5/c1-25-13-15-28(16-14-25)23-37-35(42)32(22-17-27-9-5-3-6-10-27)38-36(43)33(26(2)40)39-34(41)30-18-20-31(21-19-30)44-24-29-11-7-4-8-12-29/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide?

N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 593.72 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 52946881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).