(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide

C29H36F3N3O5 — CID 5278989

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H36F3N3O5/c1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h7-9,11-13,21,23-24,36-37H,6,10,14-15H2,1-5H3,(H,33,39)(H,34,38)/t21-,23-,24+/m0/s1
InChIKeyNXKKXJYTGNRWFN-OEMFJLHTSA-N
MW563.62 g/mol
LogP3.25
Rot. Bonds9

About (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 5278989) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
PubChem CID5278989
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H36F3N3O5/c1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h7-9,11-13,21,23-24,36-37H,6,10,14-15H2,1-5H3,(H,33,39)(H,34,38)/t21-,23-,24+/m0/s1
InChIKeyNXKKXJYTGNRWFN-OEMFJLHTSA-N
XLogP3.25
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide (CID 5278989) is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The InChIKey is NXKKXJYTGNRWFN-OEMFJLHTSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h7-9,11-13,21,23-24,36-37H,6,10,14-15H2,1-5H3,(H,33,39)(H,34,38)/t21-,23-,24+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).