(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

C16H28F3N3O3 — CID 54010657

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H28F3N3O3/c1-8(2)11(20)15(25)22-7-5-6-10(22)14(24)21-12(9(3)4)13(23)16(17,18)19/h8-13,23H,5-7,20H2,1-4H3,(H,21,24)/t10-,11-,12-,13+/m0/s1
InChIKeyKSCPIPLDCZTYOH-ZDEQEGDKSA-N
MW367.41 g/mol
LogP1.02
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 54010657) has the molecular formula C16H28F3N3O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID54010657
Molecular FormulaC16H28F3N3O3
Molecular Weight367.41 g/mol
Exact Mass367.21
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H28F3N3O3/c1-8(2)11(20)15(25)22-7-5-6-10(22)14(24)21-12(9(3)4)13(23)16(17,18)19/h8-13,23H,5-7,20H2,1-4H3,(H,21,24)/t10-,11-,12-,13+/m0/s1
InChIKeyKSCPIPLDCZTYOH-ZDEQEGDKSA-N
XLogP1.02
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 10787654
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11798296
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
1-[(2S)-2-amino-3-methylbutanoyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 61163718
(2R)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-hydroxy-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68569278
(2S)-1-[(2S)-3-methyl-2-[(4-methylsulfonylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11800775
1-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]pyrrolidine-2-carboxamide;N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]-1-[(2S)-3-methyl-2-(2-oxopropanoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 158221802
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
CID 10768532

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (CID 54010657) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KSCPIPLDCZTYOH-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H28F3N3O3/c1-8(2)11(20)15(25)22-7-5-6-10(22)14(24)21-12(9(3)4)13(23)16(17,18)19/h8-13,23H,5-7,20H2,1-4H3,(H,21,24)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.02, 6 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-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54010657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).