methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H36F4N4O6 — CID 170064048

IUPACmethyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC(F)(F)[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H36F4N4O6/c1-12-11-31(19(35)16(21(2,3)4)30-20(36)37-7)14(10-23(12,26)27)17(33)29-13(8-9-22(5,24)25)15(32)18(34)28-6/h12-14,16H,8-11H2,1-7H3,(H,28,34)(H,29,33)(H,30,36)/t12-,13-,14-,16+/m0/s1
InChIKeyXGQCJRBEXRUXKS-RZLSGREXSA-N
MW540.56 g/mol
LogP1.86
Rot. Bonds9

About methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170064048) has the molecular formula C23H36F4N4O6 and a molecular weight of 540.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID170064048
Molecular FormulaC23H36F4N4O6
Molecular Weight540.56 g/mol
Exact Mass540.26
IUPAC Namemethyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC(F)(F)[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H36F4N4O6/c1-12-11-31(19(35)16(21(2,3)4)30-20(36)37-7)14(10-23(12,26)27)17(33)29-13(8-9-22(5,24)25)15(32)18(34)28-6/h12-14,16H,8-11H2,1-7H3,(H,28,34)(H,29,33)(H,30,36)/t12-,13-,14-,16+/m0/s1
InChIKeyXGQCJRBEXRUXKS-RZLSGREXSA-N
XLogP1.86
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 51.86
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,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170064048) is methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-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]1CC(F)(F)[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XGQCJRBEXRUXKS-RZLSGREXSA-N. The full InChI is InChI=1S/C23H36F4N4O6/c1-12-11-31(19(35)16(21(2,3)4)30-20(36)37-7)14(10-23(12,26)27)17(33)29-13(8-9-22(5,24)25)15(32)18(34)28-6/h12-14,16H,8-11H2,1-7H3,(H,28,34)(H,29,33)(H,30,36)/t12-,13-,14-,16+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 540.56 g/mol, XLogP of 1.86, 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,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4,4-difluoro-5-methylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170064048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).