(2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C33H46N2O6 — CID 139443335

About (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139443335) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139443335
• Molecular Formula: C33H46N2O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.34
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(C)(C)C)nc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C
• InChI: InChI=1S/C33H46N2O6/c1-20-13-9-10-14-21(20)27-29(41-19-22-23(39-8)16-17-25(34-22)32(2,3)4)26(33(5,6)7)28(31(37)38)35(27)30(36)24-15-11-12-18-40-24/h9-10,13-14,16-17,24,26-29H,11-12,15,18-19H2,1-8H3,(H,37,38)/t24-,26+,27-,28-,29-/m0/s1
• InChIKey: WDJZAEUCMVNINS-UOANIGEWSA-N
• XLogP: 5.85
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 139443335) is (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)nc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WDJZAEUCMVNINS-UOANIGEWSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-20-13-9-10-14-21(20)27-29(41-19-22-23(39-8)16-17-25(34-22)32(2,3)4)26(33(5,6)7)28(31(37)38)35(27)30(36)24-15-11-12-18-40-24/h9-10,13-14,16-17,24,26-29H,11-12,15,18-19H2,1-8H3,(H,37,38)/t24-,26+,27-,28-,29-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 566.74 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-3-methoxy-2-pyridinyl)methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).