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

C34H46N2O5 — CID 140857766

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

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857766) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857766
• Molecular Formula: C34H46N2O5
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.34
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C2CCCC2)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/C34H46N2O5/c1-34(2,3)27-29(33(38)39)36(32(37)24-17-9-6-10-18-24)28(23-15-7-5-8-16-23)30(27)41-21-26-19-25(20-35-31(26)40-4)22-13-11-12-14-22/h5,7-8,15-16,19-20,22,24,27-30H,6,9-14,17-18,21H2,1-4H3,(H,38,39)/t27-,28+,29+,30+/m1/s1
• InChIKey: DOEYARFIRZMKOP-RYTSNQFKSA-N
• XLogP: 6.91
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	6.91
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-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857766) is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C2CCCC2)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-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is DOEYARFIRZMKOP-RYTSNQFKSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-34(2,3)27-29(33(38)39)36(32(37)24-17-9-6-10-18-24)28(23-15-7-5-8-16-23)30(27)41-21-26-19-25(20-35-31(26)40-4)22-13-11-12-14-22/h5,7-8,15-16,19-20,22,24,27-30H,6,9-14,17-18,21H2,1-4H3,(H,38,39)/t27-,28+,29+,30+/m1/s1.

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

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 562.75 g/mol, XLogP of 6.91, 8 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-1-(cyclohexanecarbonyl)-4-[(5-cyclopentyl-2-methoxy-3-pyridinyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).