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

C36H52N2O5 — CID 140859349

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859349) has the molecular formula C36H52N2O5 and a molecular weight of 592.82 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140859349
• Molecular Formula: C36H52N2O5
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.39
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-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(OC)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C36H52N2O5/c1-35(2,3)26-19-20-27(42-7)25(21-26)22-37-29-28(36(4,5)6)31(34(40)41)38(30(29)23-15-11-9-12-16-23)33(39)32(43-8)24-17-13-10-14-18-24/h9,11-12,15-16,19-21,24,28-32,37H,10,13-14,17-18,22H2,1-8H3,(H,40,41)/t28-,29-,30-,31-,32?/m0/s1
• InChIKey: IWGKDZFHPZNCDC-XXTGDAMSSA-N
• XLogP: 6.75
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	6.75
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-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140859349) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-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-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-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(OC)C2CCCCC2)[C@H]1c1ccccc1.

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

The InChIKey is IWGKDZFHPZNCDC-XXTGDAMSSA-N. The full InChI is InChI=1S/C36H52N2O5/c1-35(2,3)26-19-20-27(42-7)25(21-26)22-37-29-28(36(4,5)6)31(34(40)41)38(30(29)23-15-11-9-12-16-23)33(39)32(43-8)24-17-13-10-14-18-24/h9,11-12,15-16,19-21,24,28-32,37H,10,13-14,17-18,22H2,1-8H3,(H,40,41)/t28-,29-,30-,31-,32?/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 592.82 g/mol, XLogP of 6.75, 9 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-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).