2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide

C22H36F2N4O6 — CID 166157180

IUPAC2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide
SMILESCC(OC(C)(C)C)C(NC(=O)C(F)F)C(=O)NCC(=O)N(C(C)C)C(C=O)CC1CCNC1=O
InChIInChI=1S/C22H36F2N4O6/c1-12(2)28(15(11-29)9-14-7-8-25-19(14)31)16(30)10-26-20(32)17(27-21(33)18(23)24)13(3)34-22(4,5)6/h11-15,17-18H,7-10H2,1-6H3,(H,25,31)(H,26,32)(H,27,33)
InChIKeyQIHIXNNMKUEFRL-UHFFFAOYSA-N
MW490.55 g/mol
LogP0.39
Rot. Bonds12

About 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide

2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide (PubChem CID 166157180) has the molecular formula C22H36F2N4O6 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide.

Molecular Properties

Compound Name2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide
PubChem CID166157180
Molecular FormulaC22H36F2N4O6
Molecular Weight490.55 g/mol
Exact Mass490.26
IUPAC Name2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide
SMILESCC(OC(C)(C)C)C(NC(=O)C(F)F)C(=O)NCC(=O)N(C(C)C)C(C=O)CC1CCNC1=O
InChIInChI=1S/C22H36F2N4O6/c1-12(2)28(15(11-29)9-14-7-8-25-19(14)31)16(30)10-26-20(32)17(27-21(33)18(23)24)13(3)34-22(4,5)6/h11-15,17-18H,7-10H2,1-6H3,(H,25,31)(H,26,32)(H,27,33)
InChIKeyQIHIXNNMKUEFRL-UHFFFAOYSA-N
XLogP0.39
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 167203423
Boc-xiThr(tBu)(tBu)-Pro-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 172467607
1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 134297599
N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 134297630
1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 134297643
(2S)-N-[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-2-[[2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 166156987
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 167203421
acetaldehyde;N,6,6-trimethyl-3-[2-(methylamino)-3-[1-(trifluoromethyl)cyclobutyl]oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481967
(2S,3R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
CID 169193745
(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 169595870
(2S)-N-[(1S)-1-cyano-3-[(3R)-2-oxopyrrolidin-3-yl]propyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 169596000
(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
CID 170165199

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide?
The IUPAC name of 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide (CID 166157180) is 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide.
What is the SMILES notation for 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide?
The canonical SMILES for 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide is CC(OC(C)(C)C)C(NC(=O)C(F)F)C(=O)NCC(=O)N(C(C)C)C(C=O)CC1CCNC1=O.
What is the InChIKey of 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide?
The InChIKey is QIHIXNNMKUEFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N4O6/c1-12(2)28(15(11-29)9-14-7-8-25-19(14)31)16(30)10-26-20(32)17(27-21(33)18(23)24)13(3)34-22(4,5)6/h11-15,17-18H,7-10H2,1-6H3,(H,25,31)(H,26,32)(H,27,33).
What are the key properties of 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide?
2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide has a molecular weight of 490.55 g/mol, XLogP of 0.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-propan-2-ylamino]ethyl]butanamide is sourced from PubChem (CID 166157180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).