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

C29H46F2N4O6 — CID 168976081

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C29H46F2N4O6/c1-28(2,3)23(34-27(40)41-5)26(39)35-16-14-19(17-9-7-6-8-10-17)21(35)24(37)33-20(13-15-29(4,30)31)22(36)25(38)32-18-11-12-18/h17-21,23H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20+,21+,23-/m1/s1
InChIKeyFKQMNCPTQWWXLI-BESBDSHLSA-N
MW584.71 g/mol
LogP3.32
Rot. Bonds11

About 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

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 (PubChem CID 168976081) has the molecular formula C29H46F2N4O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID168976081
Molecular FormulaC29H46F2N4O6
Molecular Weight584.71 g/mol
Exact Mass584.34
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C29H46F2N4O6/c1-28(2,3)23(34-27(40)41-5)26(39)35-16-14-19(17-9-7-6-8-10-17)21(35)24(37)33-20(13-15-29(4,30)31)22(36)25(38)32-18-11-12-18/h17-21,23H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20+,21+,23-/m1/s1
InChIKeyFKQMNCPTQWWXLI-BESBDSHLSA-N
XLogP3.32
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.32
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,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 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-[(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-[[(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-[(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-[(2R)-1-[[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70884555
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,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-[(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
benzyl N-[(1S)-2-[(2S,3R)-2-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3-cyclohexylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 168976256
(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 70310492
2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 123873022
[1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
CID 123996180
(3S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FKQMNCPTQWWXLI-BESBDSHLSA-N. The full InChI is InChI=1S/C29H46F2N4O6/c1-28(2,3)23(34-27(40)41-5)26(39)35-16-14-19(17-9-7-6-8-10-17)21(35)24(37)33-20(13-15-29(4,30)31)22(36)25(38)32-18-11-12-18/h17-21,23H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20+,21+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 584.71 g/mol, XLogP of 3.32, 11 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,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 is sourced from PubChem (CID 168976081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).