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

C35H36ClN3O5 — CID 52947890

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

N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (PubChem CID 52947890) has the molecular formula C35H36ClN3O5 and a molecular weight of 614.14 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-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-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 52947890
• Molecular Formula: C35H36ClN3O5
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.23
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-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)NCc1cccc(Cl)c1
• InChI: InChI=1S/C35H36ClN3O5/c1-24(40)32(39-33(41)28-16-18-30(19-17-28)44-23-26-11-6-3-7-12-26)35(43)38-31(20-15-25-9-4-2-5-10-25)34(42)37-22-27-13-8-14-29(36)21-27/h2-14,16-19,21,24,31-32,40H,15,20,22-23H2,1H3,(H,37,42)(H,38,43)(H,39,41)/t24-,31+,32+/m1/s1
• InChIKey: HTFQYZXIOMRTLK-OBVGZQLQSA-N
• XLogP: 4.83
• 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	614.14
LogP ≤ 5	4.83
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-[(3-chlorophenyl)methylamino]-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-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide (CID 52947890) is N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-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-[(3-chlorophenyl)methylamino]-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-[(3-chlorophenyl)methylamino]-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)NCc1cccc(Cl)c1.

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

The InChIKey is HTFQYZXIOMRTLK-OBVGZQLQSA-N. The full InChI is InChI=1S/C35H36ClN3O5/c1-24(40)32(39-33(41)28-16-18-30(19-17-28)44-23-26-11-6-3-7-12-26)35(43)38-31(20-15-25-9-4-2-5-10-25)34(42)37-22-27-13-8-14-29(36)21-27/h2-14,16-19,21,24,31-32,40H,15,20,22-23H2,1H3,(H,37,42)(H,38,43)(H,39,41)/t24-,31+,32+/m1/s1.

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

N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 614.14 g/mol, XLogP of 4.83, 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-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 52947890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).