(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C36H51N3O4 — CID 140859051

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140859051) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 140859051
• Molecular Formula: C36H51N3O4
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.39
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C(C)C
• InChI: InChI=1S/C36H51N3O4/c1-22(2)27-17-10-11-18-28(27)31-30(37-21-26-19-25(23-15-12-16-23)20-38-33(26)43-6)29(36(3,4)5)32(35(41)42)39(31)34(40)24-13-8-7-9-14-24/h10-11,17-20,22-24,29-32,37H,7-9,12-16,21H2,1-6H3,(H,41,42)/t29-,30-,31-,32-/m0/s1
• InChIKey: LBOREJHVOVRQRR-YDPTYEFTSA-N
• XLogP: 7.22
• TPSA: 91.76 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	589.82
LogP ≤ 5	7.22
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-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140859051) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C(C)C.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is LBOREJHVOVRQRR-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-22(2)27-17-10-11-18-28(27)31-30(37-21-26-19-25(23-15-12-16-23)20-38-33(26)43-6)29(36(3,4)5)32(35(41)42)39(31)34(40)24-13-8-7-9-14-24/h10-11,17-20,22-24,29-32,37H,7-9,12-16,21H2,1-6H3,(H,41,42)/t29-,30-,31-,32-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 589.82 g/mol, XLogP of 7.22, 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-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).