N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide

C31H36N4O5 — CID 46878613

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide (PubChem CID 46878613) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
• PubChem CID: 46878613
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C31H36N4O5/c1-20(2)17-25(28(32)37)33-31(40)27(19-36)35-30(39)26(18-21-9-5-3-6-10-21)34-29(38)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-16,20,25-27,36H,17-19H2,1-2H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t25-,26-,27-/m0/s1
• InChIKey: BCYCAOJGCDWQLC-QKDODKLFSA-N
• XLogP: 2.19
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide (CID 46878613) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The InChIKey is BCYCAOJGCDWQLC-QKDODKLFSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20(2)17-25(28(32)37)33-31(40)27(19-36)35-30(39)26(18-21-9-5-3-6-10-21)34-29(38)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-16,20,25-27,36H,17-19H2,1-2H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t25-,26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide has a molecular weight of 544.65 g/mol, XLogP of 2.19, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 46878613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).