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

C36H45F2N5O4 — CID 140858704

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccc(F)cc2F)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/C36H45F2N5O4/c1-36(2,3)28-29(40-20-23-17-22(19-41-33(23)47-6)25-15-14-24(37)18-27(25)38)30(26-13-10-16-39-32(26)42(4)5)43(31(28)35(45)46)34(44)21-11-8-7-9-12-21/h10,13-19,21,28-31,40H,7-9,11-12,20H2,1-6H3,(H,45,46)/t28-,29-,30-,31-/m0/s1
InChIKeyCAIMSIKLIWOPTB-ORYMTKCHSA-N
MW649.78 g/mol
LogP6.23
Rot. Bonds9

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858704) has the molecular formula C36H45F2N5O4 and a molecular weight of 649.78 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID140858704
Molecular FormulaC36H45F2N5O4
Molecular Weight649.78 g/mol
Exact Mass649.34
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccc(F)cc2F)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/C36H45F2N5O4/c1-36(2,3)28-29(40-20-23-17-22(19-41-33(23)47-6)25-15-14-24(37)18-27(25)38)30(26-13-10-16-39-32(26)42(4)5)43(31(28)35(45)46)34(44)21-11-8-7-9-12-21/h10,13-19,21,28-31,40H,7-9,11-12,20H2,1-6H3,(H,45,46)/t28-,29-,30-,31-/m0/s1
InChIKeyCAIMSIKLIWOPTB-ORYMTKCHSA-N
XLogP6.23
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]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)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (CID 140858704) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid is COc1ncc(-c2ccc(F)cc2F)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)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CAIMSIKLIWOPTB-ORYMTKCHSA-N. The full InChI is InChI=1S/C36H45F2N5O4/c1-36(2,3)28-29(40-20-23-17-22(19-41-33(23)47-6)25-15-14-24(37)18-27(25)38)30(26-13-10-16-39-32(26)42(4)5)43(31(28)35(45)46)34(44)21-11-8-7-9-12-21/h10,13-19,21,28-31,40H,7-9,11-12,20H2,1-6H3,(H,45,46)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 649.78 g/mol, XLogP of 6.23, 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)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).