[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid

C31H38N4O5 — CID 57054045

About [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid

[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid (PubChem CID 57054045) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid
• PubChem CID: 57054045
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H38N4O5/c1-20-14-25(36)15-21(2)26(20)17-27(32)29(37)34-22(3)18-33-30(38)28(16-23-10-6-4-7-11-23)35(31(39)40)19-24-12-8-5-9-13-24/h4-15,22,27-28,36H,16-19,32H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t22-,27+,28+/m1/s1
• InChIKey: ZNGOHFWJQMAPFO-WWEDSPNTSA-N
• XLogP: 3.29
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid (CID 57054045) is [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O.

What is the InChIKey of [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid?

The InChIKey is ZNGOHFWJQMAPFO-WWEDSPNTSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-20-14-25(36)15-21(2)26(20)17-27(32)29(37)34-22(3)18-33-30(38)28(16-23-10-6-4-7-11-23)35(31(39)40)19-24-12-8-5-9-13-24/h4-15,22,27-28,36H,16-19,32H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t22-,27+,28+/m1/s1.

What are the key properties of [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid?

[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid has a molecular weight of 546.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 57054045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).