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

C35H37N3O5 — CID 52941813

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

N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (PubChem CID 52941813) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-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-(benzylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 52941813
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-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)NCc1ccccc1
• InChI: InChI=1S/C35H37N3O5/c1-25(39)32(38-33(40)29-18-20-30(21-19-29)43-24-28-15-9-4-10-16-28)35(42)37-31(22-17-26-11-5-2-6-12-26)34(41)36-23-27-13-7-3-8-14-27/h2-16,18-21,25,31-32,39H,17,22-24H2,1H3,(H,36,41)(H,37,42)(H,38,40)/t25-,31+,32+/m1/s1
• InChIKey: XUKBIGPUDWXGDV-LNMMVMNESA-N
• XLogP: 4.18
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-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-(benzylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (CID 52941813) is N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)NCc1ccccc1.

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

The InChIKey is XUKBIGPUDWXGDV-LNMMVMNESA-N. The full InChI is InChI=1S/C35H37N3O5/c1-25(39)32(38-33(40)29-18-20-30(21-19-29)43-24-28-15-9-4-10-16-28)35(42)37-31(22-17-26-11-5-2-6-12-26)34(41)36-23-27-13-7-3-8-14-27/h2-16,18-21,25,31-32,39H,17,22-24H2,1H3,(H,36,41)(H,37,42)(H,38,40)/t25-,31+,32+/m1/s1.

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

N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 579.70 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 52941813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).