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

C31H50F2N4O6 — CID 168976168

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C31H50F2N4O6/c1-29(2,3)24(36-28(42)43-5)27(41)37-19-31(15-10-7-11-16-31)18-22(37)25(39)35-21(14-17-30(4,32)33)23(38)26(40)34-20-12-8-6-9-13-20/h20-22,24H,6-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,42)/t21-,22-,24+/m0/s1
InChIKeyZBWCAPBPHSAJFD-WPFOTENUSA-N
MW612.76 g/mol
LogP4.25
Rot. Bonds10

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976168) has the molecular formula C31H50F2N4O6 and a molecular weight of 612.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976168
Molecular FormulaC31H50F2N4O6
Molecular Weight612.76 g/mol
Exact Mass612.37
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C31H50F2N4O6/c1-29(2,3)24(36-28(42)43-5)27(41)37-19-31(15-10-7-11-16-31)18-22(37)25(39)35-21(14-17-30(4,32)33)23(38)26(40)34-20-12-8-6-9-13-20/h20-22,24H,6-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,42)/t21-,22-,24+/m0/s1
InChIKeyZBWCAPBPHSAJFD-WPFOTENUSA-N
XLogP4.25
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 54.25
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)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976168) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZBWCAPBPHSAJFD-WPFOTENUSA-N. The full InChI is InChI=1S/C31H50F2N4O6/c1-29(2,3)24(36-28(42)43-5)27(41)37-19-31(15-10-7-11-16-31)18-22(37)25(39)35-21(14-17-30(4,32)33)23(38)26(40)34-20-12-8-6-9-13-20/h20-22,24H,6-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,42)/t21-,22-,24+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-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)-1-(cyclohexylamino)-6,6-difluoro-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 612.76 g/mol, XLogP of 4.25, 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-[(3S)-3-[[(3S)-1-(cyclohexylamino)-6,6-difluoro-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 168976168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).