methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H46F2N4O6 — CID 168976317

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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)NC(C)C)C(C)(C)C
InChIInChI=1S/C28H46F2N4O6/c1-17(2)31-23(37)20(35)18(11-14-27(6,29)30)32-22(36)19-15-28(12-9-8-10-13-28)16-34(19)24(38)21(26(3,4)5)33-25(39)40-7/h17-19,21H,8-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19-,21+/m0/s1
InChIKeyPQZXWXSVEOKQTB-IRFCIJBXSA-N
MW572.69 g/mol
LogP3.32
Rot. Bonds10

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976317) has the molecular formula C28H46F2N4O6 and a molecular weight of 572.69 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976317
Molecular FormulaC28H46F2N4O6
Molecular Weight572.69 g/mol
Exact Mass572.34
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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)NC(C)C)C(C)(C)C
InChIInChI=1S/C28H46F2N4O6/c1-17(2)31-23(37)20(35)18(11-14-27(6,29)30)32-22(36)19-15-28(12-9-8-10-13-28)16-34(19)24(38)21(26(3,4)5)33-25(39)40-7/h17-19,21H,8-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19-,21+/m0/s1
InChIKeyPQZXWXSVEOKQTB-IRFCIJBXSA-N
XLogP3.32
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
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-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976317) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-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)NC(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PQZXWXSVEOKQTB-IRFCIJBXSA-N. The full InChI is InChI=1S/C28H46F2N4O6/c1-17(2)31-23(37)20(35)18(11-14-27(6,29)30)32-22(36)19-15-28(12-9-8-10-13-28)16-34(19)24(38)21(26(3,4)5)33-25(39)40-7/h17-19,21H,8-16H2,1-7H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19-,21+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-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-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 572.69 g/mol, XLogP of 3.32, 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)-6,6-difluoro-1,2-dioxo-1-(propan-2-ylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).