(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C19H32F2N4O3 — CID 70336682

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC1CC1
InChIInChI=1S/C19H32F2N4O3/c1-19(2,3)15(22)18(28)25-8-4-5-13(25)17(27)24-12(9-14(20)21)16(26)23-10-11-6-7-11/h11-15H,4-10,22H2,1-3H3,(H,23,26)(H,24,27)/t12-,13-,15+/m0/s1
InChIKeyXOKXOKCMVGDWNV-KCQAQPDRSA-N
MW402.49 g/mol
LogP1.02
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70336682) has the molecular formula C19H32F2N4O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70336682
Molecular FormulaC19H32F2N4O3
Molecular Weight402.49 g/mol
Exact Mass402.24
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC1CC1
InChIInChI=1S/C19H32F2N4O3/c1-19(2,3)15(22)18(28)25-8-4-5-13(25)17(27)24-12(9-14(20)21)16(26)23-10-11-6-7-11/h11-15H,4-10,22H2,1-3H3,(H,23,26)(H,24,27)/t12-,13-,15+/m0/s1
InChIKeyXOKXOKCMVGDWNV-KCQAQPDRSA-N
XLogP1.02
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 70336682) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC1CC1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XOKXOKCMVGDWNV-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H32F2N4O3/c1-19(2,3)15(22)18(28)25-8-4-5-13(25)17(27)24-12(9-14(20)21)16(26)23-10-11-6-7-11/h11-15H,4-10,22H2,1-3H3,(H,23,26)(H,24,27)/t12-,13-,15+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclopropylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70336682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).