1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

C28H36N2O5 — CID 91222217

About 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 91222217) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 91222217
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC(c2ccc(-c3ccccc3)cc2)CC1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C28H36N2O5/c1-27(2,3)23(29-26(34)35-28(4,5)6)24(31)30-17-21(16-22(30)25(32)33)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-23H,16-17H2,1-6H3,(H,29,34)(H,32,33)/t21?,22?,23-/m1/s1
• InChIKey: UBKRAGPQKFYKBD-XPPIMPSXSA-N
• XLogP: 5.06
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (CID 91222217) is 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC(c2ccc(-c3ccccc3)cc2)CC1C(=O)O)C(C)(C)C.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is UBKRAGPQKFYKBD-XPPIMPSXSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-27(2,3)23(29-26(34)35-28(4,5)6)24(31)30-17-21(16-22(30)25(32)33)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-23H,16-17H2,1-6H3,(H,29,34)(H,32,33)/t21?,22?,23-/m1/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91222217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).