(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid

C30H31N3O6 — CID 56618154

About (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid

(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid (PubChem CID 56618154) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid
• PubChem CID: 56618154
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid
• SMILES: C[C@H](N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
• InChI: InChI=1S/C30H31N3O6/c1-21(27(34)33-26(28(35)36)19-32(30(33)38)18-23-13-7-3-8-14-23)31-25(17-22-11-5-2-6-12-22)29(37)39-20-24-15-9-4-10-16-24/h2-16,21,25-26,31H,17-20H2,1H3,(H,35,36)/t21-,25-,26-/m0/s1
• InChIKey: WVRDSIXNUWYFSX-MZBJOSPHSA-N
• XLogP: 3.24
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid?

The IUPAC name of (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid (CID 56618154) is (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid.

What is the SMILES notation for (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid?

The canonical SMILES for (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid is C[C@H](N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.

What is the InChIKey of (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid?

The InChIKey is WVRDSIXNUWYFSX-MZBJOSPHSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-21(27(34)33-26(28(35)36)19-32(30(33)38)18-23-13-7-3-8-14-23)31-25(17-22-11-5-2-6-12-22)29(37)39-20-24-15-9-4-10-16-24/h2-16,21,25-26,31H,17-20H2,1H3,(H,35,36)/t21-,25-,26-/m0/s1.

What are the key properties of (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid?

(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid is sourced from PubChem (CID 56618154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).