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

C23H35F5N4O6 — CID 168976229

IUPACmethyl 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
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H35F5N4O6/c1-21(2,3)16(31-20(37)38-6)19(36)32-10-8-12(23(26,27)28)11-14(32)17(34)30-13(7-9-22(4,24)25)15(33)18(35)29-5/h12-14,16H,7-11H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t12-,13+,14+,16-/m1/s1
InChIKeyKSSDFKAUXACCMX-ORIJERBGSA-N
MW558.55 g/mol
LogP2.16
Rot. Bonds9

About 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

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 (PubChem CID 168976229) has the molecular formula C23H35F5N4O6 and a molecular weight of 558.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID168976229
Molecular FormulaC23H35F5N4O6
Molecular Weight558.55 g/mol
Exact Mass558.25
IUPAC Namemethyl 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
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H35F5N4O6/c1-21(2,3)16(31-20(37)38-6)19(36)32-10-8-12(23(26,27)28)11-14(32)17(34)30-13(7-9-22(4,24)25)15(33)18(35)29-5/h12-14,16H,7-11H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t12-,13+,14+,16-/m1/s1
InChIKeyKSSDFKAUXACCMX-ORIJERBGSA-N
XLogP2.16
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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

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
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-[(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-[(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
(2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 143355968
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 143358313
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976187
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143351227
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-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976342
tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163941679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KSSDFKAUXACCMX-ORIJERBGSA-N. The full InChI is InChI=1S/C23H35F5N4O6/c1-21(2,3)16(31-20(37)38-6)19(36)32-10-8-12(23(26,27)28)11-14(32)17(34)30-13(7-9-22(4,24)25)15(33)18(35)29-5/h12-14,16H,7-11H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t12-,13+,14+,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.55 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168976229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).