(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C33H46N2O5 — CID 140857358

About (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857358) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857358
• Molecular Formula: C33H46N2O5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.34
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C33H46N2O5/c1-32(2,3)24-18-23(29(39-7)34-19-24)20-40-28-25(33(4,5)6)27(31(37)38)35(26(28)21-14-10-8-11-15-21)30(36)22-16-12-9-13-17-22/h8,10-11,14-15,18-19,22,25-28H,9,12-13,16-17,20H2,1-7H3,(H,37,38)/t25-,26+,27+,28+/m1/s1
• InChIKey: ZYVUHPVBWAYERX-UNFRKHOWSA-N
• XLogP: 6.55
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140857358) is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is ZYVUHPVBWAYERX-UNFRKHOWSA-N. The full InChI is InChI=1S/C33H46N2O5/c1-32(2,3)24-18-23(29(39-7)34-19-24)20-40-28-25(33(4,5)6)27(31(37)38)35(26(28)21-14-10-8-11-15-21)30(36)22-16-12-9-13-17-22/h8,10-11,14-15,18-19,22,25-28H,9,12-13,16-17,20H2,1-7H3,(H,37,38)/t25-,26+,27+,28+/m1/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 550.74 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).