methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H42F2N4O6 — CID 168976269

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C26H42F2N4O6/c1-24(2,3)19(31-23(37)38-6)22(36)32-15-26(11-8-7-9-12-26)14-17(32)20(34)30-16(10-13-25(4,27)28)18(33)21(35)29-5/h16-17,19H,7-15H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,19+/m0/s1
InChIKeyALCYYDYSILTTKJ-JENIJYKNSA-N
MW544.64 g/mol
LogP2.54
Rot. Bonds9

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976269) has the molecular formula C26H42F2N4O6 and a molecular weight of 544.64 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976269
Molecular FormulaC26H42F2N4O6
Molecular Weight544.64 g/mol
Exact Mass544.31
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C26H42F2N4O6/c1-24(2,3)19(31-23(37)38-6)22(36)32-15-26(11-8-7-9-12-26)14-17(32)20(34)30-16(10-13-25(4,27)28)18(33)21(35)29-5/h16-17,19H,7-15H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,19+/m0/s1
InChIKeyALCYYDYSILTTKJ-JENIJYKNSA-N
XLogP2.54
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 52.54
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-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-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-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976269) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ALCYYDYSILTTKJ-JENIJYKNSA-N. The full InChI is InChI=1S/C26H42F2N4O6/c1-24(2,3)19(31-23(37)38-6)22(36)32-15-26(11-8-7-9-12-26)14-17(32)20(34)30-16(10-13-25(4,27)28)18(33)21(35)29-5/h16-17,19H,7-15H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,19+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 544.64 g/mol, XLogP of 2.54, 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-[(3S)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).