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

C36H46FN5O4 — CID 140858182

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccccc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C36H46FN5O4/c1-36(2,3)28-29(39-21-24-19-23(20-40-33(24)46-6)25-15-10-11-17-27(25)37)30(26-16-12-18-38-32(26)41(4)5)42(31(28)35(44)45)34(43)22-13-8-7-9-14-22/h10-12,15-20,22,28-31,39H,7-9,13-14,21H2,1-6H3,(H,44,45)/t28-,29-,30-,31-/m0/s1
InChIKeyHVYKACBVAJUNPJ-ORYMTKCHSA-N
MW631.79 g/mol
LogP6.09
Rot. Bonds9

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 140858182) has the molecular formula C36H46FN5O4 and a molecular weight of 631.79 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
PubChem CID140858182
Molecular FormulaC36H46FN5O4
Molecular Weight631.79 g/mol
Exact Mass631.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccccc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C36H46FN5O4/c1-36(2,3)28-29(39-21-24-19-23(20-40-33(24)46-6)25-15-10-11-17-27(25)37)30(26-16-12-18-38-32(26)41(4)5)42(31(28)35(44)45)34(43)22-13-8-7-9-14-22/h10-12,15-20,22,28-31,39H,7-9,13-14,21H2,1-6H3,(H,44,45)/t28-,29-,30-,31-/m0/s1
InChIKeyHVYKACBVAJUNPJ-ORYMTKCHSA-N
XLogP6.09
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]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-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (CID 140858182) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is COc1ncc(-c2ccccc2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is HVYKACBVAJUNPJ-ORYMTKCHSA-N. The full InChI is InChI=1S/C36H46FN5O4/c1-36(2,3)28-29(39-21-24-19-23(20-40-33(24)46-6)25-15-10-11-17-27(25)37)30(26-16-12-18-38-32(26)41(4)5)42(31(28)35(44)45)34(43)22-13-8-7-9-14-22/h10-12,15-20,22,28-31,39H,7-9,13-14,21H2,1-6H3,(H,44,45)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 631.79 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[5-(2-fluorophenyl)-2-methoxy-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).