methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H40F2N4O6 — CID 168976355

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C26H40F2N4O6/c1-25(2,3)20(31-24(37)38-5)23(36)32-16-10-6-14(7-11-16)18(32)21(34)30-17(12-13-26(4,27)28)19(33)22(35)29-15-8-9-15/h14-18,20H,6-13H2,1-5H3,(H,29,35)(H,30,34)(H,31,37)/t14?,16?,17-,18-,20+/m0/s1
InChIKeyKDFBKDTZJNGHLG-IBVQPKKKSA-N
MW542.62 g/mol
LogP2.29
Rot. Bonds10

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976355) has the molecular formula C26H40F2N4O6 and a molecular weight of 542.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976355
Molecular FormulaC26H40F2N4O6
Molecular Weight542.62 g/mol
Exact Mass542.29
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C26H40F2N4O6/c1-25(2,3)20(31-24(37)38-5)23(36)32-16-10-6-14(7-11-16)18(32)21(34)30-17(12-13-26(4,27)28)19(33)22(35)29-15-8-9-15/h14-18,20H,6-13H2,1-5H3,(H,29,35)(H,30,34)(H,31,37)/t14?,16?,17-,18-,20+/m0/s1
InChIKeyKDFBKDTZJNGHLG-IBVQPKKKSA-N
XLogP2.29
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 52.29
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-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-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-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976355) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KDFBKDTZJNGHLG-IBVQPKKKSA-N. The full InChI is InChI=1S/C26H40F2N4O6/c1-25(2,3)20(31-24(37)38-5)23(36)32-16-10-6-14(7-11-16)18(32)21(34)30-17(12-13-26(4,27)28)19(33)22(35)29-15-8-9-15/h14-18,20H,6-13H2,1-5H3,(H,29,35)(H,30,34)(H,31,37)/t14?,16?,17-,18-,20+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 542.62 g/mol, XLogP of 2.29, 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-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).