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

C29H35F3N2O6 — CID 162542914

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

(2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 162542914) has the molecular formula C29H35F3N2O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 162542914
• Molecular Formula: C29H35F3N2O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: COC1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1
• InChI: InChI=1S/C29H35F3N2O6/c1-26(2,3)22(33-25(38)40-27(4,5)29(30,31)32)23(35)34-17-28(39-6,16-21(34)24(36)37)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-22H,16-17H2,1-6H3,(H,33,38)(H,36,37)/t21-,22?,28?/m0/s1
• InChIKey: NZRSEGQYCAGVHM-MVHBVBLISA-N
• XLogP: 5.36
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (CID 162542914) is (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is COC1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1.

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

The InChIKey is NZRSEGQYCAGVHM-MVHBVBLISA-N. The full InChI is InChI=1S/C29H35F3N2O6/c1-26(2,3)22(33-25(38)40-27(4,5)29(30,31)32)23(35)34-17-28(39-6,16-21(34)24(36)37)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-22H,16-17H2,1-6H3,(H,33,38)(H,36,37)/t21-,22?,28?/m0/s1.

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

(2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 564.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162542914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).