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

C36H39N3O5 — CID 52940835

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

N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (PubChem CID 52940835) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 52940835
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C36H39N3O5/c1-26(40)33(38-34(41)30-19-21-31(22-20-30)44-25-29-16-10-5-11-17-29)35(42)37-32(23-18-27-12-6-3-7-13-27)36(43)39(2)24-28-14-8-4-9-15-28/h3-17,19-22,26,32-33,40H,18,23-25H2,1-2H3,(H,37,42)(H,38,41)/t26-,32+,33+/m1/s1
• InChIKey: IJRKUOGNCAEVRL-DJDPXSJISA-N
• XLogP: 4.52
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• 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	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (CID 52940835) is N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide.

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

The canonical SMILES for N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N(C)Cc1ccccc1.

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

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

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

N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 593.72 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 52940835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).