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

C53H76F4N6O10 — CID 158221802

IUPAC1-[(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
SMILESCC(=O)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1)C(C)C.CC(C)[C@H](NC(=O)C1CCCN1C(=O)[C@@H](N)C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C28H39F2N3O6.C25H37F2N3O4/c1-16(2)22(24(36)28(29,30)21(35)14-13-19-10-7-6-8-11-19)31-26(38)20-12-9-15-33(20)27(39)23(17(3)4)32-25(37)18(5)34;1-15(2)20(28)24(34)30-14-8-11-18(30)23(33)29-21(16(3)4)22(32)25(26,27)19(31)13-12-17-9-6-5-7-10-17/h6-8,10-11,16-17,20,22-24,36H,9,12-15H2,1-5H3,(H,31,38)(H,32,37);5-7,9-10,15-16,18,20-22,32H,8,11-14,28H2,1-4H3,(H,29,33)/t20?,22-,23-,24?;18?,20-,21-,22?/m00/s1
InChIKeyGDIGCFLQIABBAZ-VGEDEZFTSA-N
MW1033.21 g/mol
LogP4.35
Rot. Bonds24

About 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

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 (PubChem CID 158221802) has the molecular formula C53H76F4N6O10 and a molecular weight of 1033.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158221802
Molecular FormulaC53H76F4N6O10
Molecular Weight1033.21 g/mol
Exact Mass1032.56
IUPAC Name1-[(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
SMILESCC(=O)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1)C(C)C.CC(C)[C@H](NC(=O)C1CCCN1C(=O)[C@@H](N)C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C28H39F2N3O6.C25H37F2N3O4/c1-16(2)22(24(36)28(29,30)21(35)14-13-19-10-7-6-8-11-19)31-26(38)20-12-9-15-33(20)27(39)23(17(3)4)32-25(37)18(5)34;1-15(2)20(28)24(34)30-14-8-11-18(30)23(33)29-21(16(3)4)22(32)25(26,27)19(31)13-12-17-9-6-5-7-10-17/h6-8,10-11,16-17,20,22-24,36H,9,12-15H2,1-5H3,(H,31,38)(H,32,37);5-7,9-10,15-16,18,20-22,32H,8,11-14,28H2,1-4H3,(H,29,33)/t20?,22-,23-,24?;18?,20-,21-,22?/m00/s1
InChIKeyGDIGCFLQIABBAZ-VGEDEZFTSA-N
XLogP4.35
TPSA245.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.21
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 10787654
benzyl 3-[[(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]naphthalene-2-carboxylate
CID 10604339
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(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
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
(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)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
[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
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1)C(C)C.CC(C)[C@H](NC(=O)C1CCCN1C(=O)[C@@H](N)C(C)C)C(O)C(F)(F)C(=O)CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GDIGCFLQIABBAZ-VGEDEZFTSA-N. The full InChI is InChI=1S/C28H39F2N3O6.C25H37F2N3O4/c1-16(2)22(24(36)28(29,30)21(35)14-13-19-10-7-6-8-11-19)31-26(38)20-12-9-15-33(20)27(39)23(17(3)4)32-25(37)18(5)34;1-15(2)20(28)24(34)30-14-8-11-18(30)23(33)29-21(16(3)4)22(32)25(26,27)19(31)13-12-17-9-6-5-7-10-17/h6-8,10-11,16-17,20,22-24,36H,9,12-15H2,1-5H3,(H,31,38)(H,32,37);5-7,9-10,15-16,18,20-22,32H,8,11-14,28H2,1-4H3,(H,29,33)/t20?,22-,23-,24?;18?,20-,21-,22?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1033.21 g/mol, XLogP of 4.35, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158221802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).