(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C36H44FN3O4 — CID 140858532

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(-c2ccc(C)cc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C36H44FN3O4/c1-22-16-17-26(27(37)18-22)28-19-25(29(44-5)21-38-28)20-39-31-30(36(2,3)4)33(35(42)43)40(32(31)23-12-8-6-9-13-23)34(41)24-14-10-7-11-15-24/h6,8-9,12-13,16-19,21,24,30-33,39H,7,10-11,14-15,20H2,1-5H3,(H,42,43)/t30-,31-,32-,33-/m0/s1
InChIKeyZXHJNXCOFJQPKQ-YRCZKMHPSA-N
MW601.76 g/mol
LogP6.94
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858532) has the molecular formula C36H44FN3O4 and a molecular weight of 601.76 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858532
Molecular FormulaC36H44FN3O4
Molecular Weight601.76 g/mol
Exact Mass601.33
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(-c2ccc(C)cc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C36H44FN3O4/c1-22-16-17-26(27(37)18-22)28-19-25(29(44-5)21-38-28)20-39-31-30(36(2,3)4)33(35(42)43)40(32(31)23-12-8-6-9-13-23)34(41)24-14-10-7-11-15-24/h6,8-9,12-13,16-19,21,24,30-33,39H,7,10-11,14-15,20H2,1-5H3,(H,42,43)/t30-,31-,32-,33-/m0/s1
InChIKeyZXHJNXCOFJQPKQ-YRCZKMHPSA-N
XLogP6.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-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-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858532) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1cnc(-c2ccc(C)cc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ZXHJNXCOFJQPKQ-YRCZKMHPSA-N. The full InChI is InChI=1S/C36H44FN3O4/c1-22-16-17-26(27(37)18-22)28-19-25(29(44-5)21-38-28)20-39-31-30(36(2,3)4)33(35(42)43)40(32(31)23-12-8-6-9-13-23)34(41)24-14-10-7-11-15-24/h6,8-9,12-13,16-19,21,24,30-33,39H,7,10-11,14-15,20H2,1-5H3,(H,42,43)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 601.76 g/mol, XLogP of 6.94, 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-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).