(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C36H53N3O4 — CID 140858185

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ccc1CN[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/C36H53N3O4/c1-22(2)25-17-13-14-18-26(25)30-29(37-21-24-19-20-27(35(3,4)5)38-32(24)43-9)28(36(6,7)8)31(34(41)42)39(30)33(40)23-15-11-10-12-16-23/h13-14,17-20,22-23,28-31,37H,10-12,15-16,21H2,1-9H3,(H,41,42)/t28-,29-,30-,31-/m0/s1
InChIKeyJWYYFHSIXMWIND-ORYMTKCHSA-N
MW591.84 g/mol
LogP7.25
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140858185) has the molecular formula C36H53N3O4 and a molecular weight of 591.84 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-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-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID140858185
Molecular FormulaC36H53N3O4
Molecular Weight591.84 g/mol
Exact Mass591.40
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ccc1CN[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/C36H53N3O4/c1-22(2)25-17-13-14-18-26(25)30-29(37-21-24-19-20-27(35(3,4)5)38-32(24)43-9)28(36(6,7)8)31(34(41)42)39(30)33(40)23-15-11-10-12-16-23/h13-14,17-20,22-23,28-31,37H,10-12,15-16,21H2,1-9H3,(H,41,42)/t28-,29-,30-,31-/m0/s1
InChIKeyJWYYFHSIXMWIND-ORYMTKCHSA-N
XLogP7.25
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-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-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140858185) is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-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-[(6-tert-butyl-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-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is COc1nc(C(C)(C)C)ccc1CN[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-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JWYYFHSIXMWIND-ORYMTKCHSA-N. The full InChI is InChI=1S/C36H53N3O4/c1-22(2)25-17-13-14-18-26(25)30-29(37-21-24-19-20-27(35(3,4)5)38-32(24)43-9)28(36(6,7)8)31(34(41)42)39(30)33(40)23-15-11-10-12-16-23/h13-14,17-20,22-23,28-31,37H,10-12,15-16,21H2,1-9H3,(H,41,42)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 591.84 g/mol, XLogP of 7.25, 8 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-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).