methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate

C23H32F6N4O6 — CID 168976186

IUPACmethyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)F
InChIInChI=1S/C23H32F6N4O6/c1-21(2,24)16(32-20(38)39-4)19(37)33-10-11(23(27,28)29)9-14(33)17(35)31-13(7-8-22(3,25)26)15(34)18(36)30-12-5-6-12/h11-14,16H,5-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,38)/t11-,13+,14+,16-/m1/s1
InChIKeyDKDIVCUCCXJNHK-AOLWHUPESA-N
MW574.52 g/mol
LogP2.01
Rot. Bonds11

About methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976186) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID168976186
Molecular FormulaC23H32F6N4O6
Molecular Weight574.52 g/mol
Exact Mass574.22
IUPAC Namemethyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)F
InChIInChI=1S/C23H32F6N4O6/c1-21(2,24)16(32-20(38)39-4)19(37)33-10-11(23(27,28)29)9-14(33)17(35)31-13(7-8-22(3,25)26)15(34)18(36)30-12-5-6-12/h11-14,16H,5-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,38)/t11-,13+,14+,16-/m1/s1
InChIKeyDKDIVCUCCXJNHK-AOLWHUPESA-N
XLogP2.01
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976232
methyl N-[(2S)-1-[(2S,4R)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976229
methyl N-[(2S)-1-[(2S,3R)-3-cyclohexyl-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976081
methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381073
methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381076
methyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170064001
methyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 59716961
(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 163922516
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 88939714
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 58963083
N-[1-cyclohexyl-2-[[1-[(2R,4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 162562832
(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 129308952

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate (CID 168976186) is methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)F.
What is the InChIKey of methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DKDIVCUCCXJNHK-AOLWHUPESA-N. The full InChI is InChI=1S/C23H32F6N4O6/c1-21(2,24)16(32-20(38)39-4)19(37)33-10-11(23(27,28)29)9-14(33)17(35)31-13(7-8-22(3,25)26)15(34)18(36)30-12-5-6-12/h11-14,16H,5-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,38)/t11-,13+,14+,16-/m1/s1.
What are the key properties of methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 574.52 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).