(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C24H43F2N5O4 — CID 70336993

IUPAC(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C24H43F2N5O4/c1-15(2)16-6-8-31(23(34)20(27)24(3,4)5)19(16)22(33)29-17(14-18(25)26)21(32)28-7-9-30-10-12-35-13-11-30/h15-20H,6-14,27H2,1-5H3,(H,28,32)(H,29,33)/t16-,17+,19+,20-/m1/s1
InChIKeyIIARYXGFBDXHGI-LCLWPZTBSA-N
MW503.64 g/mol
LogP0.82
Rot. Bonds10

About (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 70336993) has the molecular formula C24H43F2N5O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID70336993
Molecular FormulaC24H43F2N5O4
Molecular Weight503.64 g/mol
Exact Mass503.33
IUPAC Name(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C24H43F2N5O4/c1-15(2)16-6-8-31(23(34)20(27)24(3,4)5)19(16)22(33)29-17(14-18(25)26)21(32)28-7-9-30-10-12-35-13-11-30/h15-20H,6-14,27H2,1-5H3,(H,28,32)(H,29,33)/t16-,17+,19+,20-/m1/s1
InChIKeyIIARYXGFBDXHGI-LCLWPZTBSA-N
XLogP0.82
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 70336993) is (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCN1CCOCC1.
What is the InChIKey of (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is IIARYXGFBDXHGI-LCLWPZTBSA-N. The full InChI is InChI=1S/C24H43F2N5O4/c1-15(2)16-6-8-31(23(34)20(27)24(3,4)5)19(16)22(33)29-17(14-18(25)26)21(32)28-7-9-30-10-12-35-13-11-30/h15-20H,6-14,27H2,1-5H3,(H,28,32)(H,29,33)/t16-,17+,19+,20-/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70336993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).