(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C33H46N2O5 — CID 153327597

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 153327597) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 153327597
• Molecular Formula: C33H46N2O5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.34
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1
• InChI: InChI=1S/C33H46N2O5/c1-32(2,3)23-16-17-24(39-7)22(19-23)20-34-27-26(33(4,5)6)29(31(37)38)35(28(27)21-13-9-8-10-14-21)30(36)25-15-11-12-18-40-25/h8-10,13-14,16-17,19,25-29,34H,11-12,15,18,20H2,1-7H3,(H,37,38)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: ILVHWAYOTZNMME-ZIUUJSQJSA-N
• XLogP: 5.72
• TPSA: 88.10 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	550.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 153327597) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is ILVHWAYOTZNMME-ZIUUJSQJSA-N. The full InChI is InChI=1S/C33H46N2O5/c1-32(2,3)23-16-17-24(39-7)22(19-23)20-34-27-26(33(4,5)6)29(31(37)38)35(28(27)21-13-9-8-10-14-21)30(36)25-15-11-12-18-40-25/h8-10,13-14,16-17,19,25-29,34H,11-12,15,18,20H2,1-7H3,(H,37,38)/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 550.74 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153327597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).