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

C22H38F2N4O3 — CID 143011941

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-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)NCC1CCCCC1
InChIInChI=1S/C22H38F2N4O3/c1-22(2,3)18(25)21(31)28-11-7-10-16(28)20(30)27-15(12-17(23)24)19(29)26-13-14-8-5-4-6-9-14/h14-18H,4-13,25H2,1-3H3,(H,26,29)(H,27,30)/t15-,16-,18+/m0/s1
InChIKeyUHHFJTSEQJKXCA-XYJFISCASA-N
MW444.57 g/mol
LogP2.19
Rot. Bonds8

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143011941) has the molecular formula C22H38F2N4O3 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID143011941
Molecular FormulaC22H38F2N4O3
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-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)NCC1CCCCC1
InChIInChI=1S/C22H38F2N4O3/c1-22(2,3)18(25)21(31)28-11-7-10-16(28)20(30)27-15(12-17(23)24)19(29)26-13-14-8-5-4-6-9-14/h14-18H,4-13,25H2,1-3H3,(H,26,29)(H,27,30)/t15-,16-,18+/m0/s1
InChIKeyUHHFJTSEQJKXCA-XYJFISCASA-N
XLogP2.19
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
(2S)-2-[[(2S)-2-[(3R)-3-(3-cyclohexylpropylamino)-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44306586
(2S)-2-[[(2S)-2-[(3R)-3-(3-cyclohexylpropylamino)-2-oxo-3-propylpyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44307165
Ac-N(Pr)Gly-Val-Pro-Val-CF3
CID 73348743
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168679328
Proline scaffold, 10
CID 42618108
Proline scaffold, 30
CID 42618127
Proline scaffold, 33
CID 42618130
N-(1-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl)-4-methylcyclohexanecarboxamide
CID 3240291
(2S)-2-[[(2S)-2-[(3S)-3-(3-cyclohexylpropylamino)-2-oxo-3-propylpyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44307407
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
CID 167213807
WO2021250648, Example 29
CID 162396396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 143011941) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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)NCC1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UHHFJTSEQJKXCA-XYJFISCASA-N. The full InChI is InChI=1S/C22H38F2N4O3/c1-22(2,3)18(25)21(31)28-11-7-10-16(28)20(30)27-15(12-17(23)24)19(29)26-13-14-8-5-4-6-9-14/h14-18H,4-13,25H2,1-3H3,(H,26,29)(H,27,30)/t15-,16-,18+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 444.57 g/mol, XLogP of 2.19, 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-(cyclohexylmethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143011941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).