(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide

C28H33F2N3O5 — CID 50944089

IUPAC(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H33F2N3O5/c1-3-37-21-13-19(14-22(16-21)38-4-2)27(35)33-12-6-8-25(33)28(36)32-11-5-7-24(32)26(34)31-17-18-9-10-20(29)15-23(18)30/h9-10,13-16,24-25H,3-8,11-12,17H2,1-2H3,(H,31,34)/t24-,25-/m0/s1
InChIKeyOWSHOTZDLHMIIE-DQEYMECFSA-N
MW529.58 g/mol
LogP3.67
Rot. Bonds9

About (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50944089) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50944089
Molecular FormulaC28H33F2N3O5
Molecular Weight529.58 g/mol
Exact Mass529.24
IUPAC Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H33F2N3O5/c1-3-37-21-13-19(14-22(16-21)38-4-2)27(35)33-12-6-8-25(33)28(36)32-11-5-7-24(32)26(34)31-17-18-9-10-20(29)15-23(18)30/h9-10,13-16,24-25H,3-8,11-12,17H2,1-2H3,(H,31,34)/t24-,25-/m0/s1
InChIKeyOWSHOTZDLHMIIE-DQEYMECFSA-N
XLogP3.67
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 50944089) is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide is CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OWSHOTZDLHMIIE-DQEYMECFSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-3-37-21-13-19(14-22(16-21)38-4-2)27(35)33-12-6-8-25(33)28(36)32-11-5-7-24(32)26(34)31-17-18-9-10-20(29)15-23(18)30/h9-10,13-16,24-25H,3-8,11-12,17H2,1-2H3,(H,31,34)/t24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).