(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide

About (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 70342125) has the molecular formula C22H29F2N3O5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID	70342125
Molecular Formula	C22H29F2N3O5
Molecular Weight	453.49 g/mol
Exact Mass	453.21
IUPAC Name	(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
SMILES	C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)CNC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C
InChI	InChI=1S/C22H29F2N3O5/c1-6-7-25-19(31)17-21(4,5)22(23,24)11-27(17)20(32)16(29)10-26-18(30)14-8-12(2)9-15(28)13(14)3/h6,8-9,16-17,28-29H,1,7,10-11H2,2-5H3,(H,25,31)(H,26,30)/t16-,17+/m0/s1
InChIKey	RSDHAIPCTOUAIC-DLBZAZTESA-N
XLogP	1.27
TPSA	118.97 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide (CID 70342125) is (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)CNC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?

The InChIKey is RSDHAIPCTOUAIC-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29F2N3O5/c1-6-7-25-19(31)17-21(4,5)22(23,24)11-27(17)20(32)16(29)10-26-18(30)14-8-12(2)9-15(28)13(14)3/h6,8-9,16-17,28-29H,1,7,10-11H2,2-5H3,(H,25,31)(H,26,30)/t16-,17+/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 1.27, 7 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)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70342125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).