(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCOc1ncc(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
InChIInChI=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
InChIKeyLBOREJHVOVRQRR-YDPTYEFTSA-N
MW589.82 g/mol
LogP7.22
Rot. Bonds9
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).
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Sources
- PubChem CID 140859051 — identifiers, structure, computed properties (public domain)
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