methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H36F4N4O6 — CID 168976305

IUPACmethyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)CC2(F)F)C(C)(C)C
InChIInChI=1S/C25H36F4N4O6/c1-22(2,3)17(32-21(38)39-5)20(37)33-12-24(11-25(24,28)29)10-15(33)18(35)31-14(8-9-23(4,26)27)16(34)19(36)30-13-6-7-13/h13-15,17H,6-12H2,1-5H3,(H,30,36)(H,31,35)(H,32,38)/t14-,15-,17+,24?/m0/s1
InChIKeyQMOLFHLCHURCHA-MOIVGNJTSA-N
MW564.58 g/mol
LogP2.15
Rot. Bonds10

About methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976305) has the molecular formula C25H36F4N4O6 and a molecular weight of 564.58 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976305
Molecular FormulaC25H36F4N4O6
Molecular Weight564.58 g/mol
Exact Mass564.26
IUPAC Namemethyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)CC2(F)F)C(C)(C)C
InChIInChI=1S/C25H36F4N4O6/c1-22(2,3)17(32-21(38)39-5)20(37)33-12-24(11-25(24,28)29)10-15(33)18(35)31-14(8-9-23(4,26)27)16(34)19(36)30-13-6-7-13/h13-15,17H,6-12H2,1-5H3,(H,30,36)(H,31,35)(H,32,38)/t14-,15-,17+,24?/m0/s1
InChIKeyQMOLFHLCHURCHA-MOIVGNJTSA-N
XLogP2.15
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 52.15
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-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-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-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976305) is methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)CC2(F)F)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QMOLFHLCHURCHA-MOIVGNJTSA-N. The full InChI is InChI=1S/C25H36F4N4O6/c1-22(2,3)17(32-21(38)39-5)20(37)33-12-24(11-25(24,28)29)10-15(33)18(35)31-14(8-9-23(4,26)27)16(34)19(36)30-13-6-7-13/h13-15,17H,6-12H2,1-5H3,(H,30,36)(H,31,35)(H,32,38)/t14-,15-,17+,24?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 564.58 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(6S)-6-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).