methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H38F2N4O6 — CID 168976329

IUPACmethyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C
InChIInChI=1S/C24H38F2N4O6/c1-22(2,3)17(29-21(35)36-8)20(34)30-11-12-14(23(12,4)5)15(30)18(32)28-13(9-10-24(6,25)26)16(31)19(33)27-7/h12-15,17H,9-11H2,1-8H3,(H,27,33)(H,28,32)(H,29,35)/t12-,13-,14-,15-,17+/m0/s1
InChIKeyKFNDJKMWLUCPEJ-WNZSCWOMSA-N
MW516.59 g/mol
LogP1.48
Rot. Bonds9

About methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976329) has the molecular formula C24H38F2N4O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976329
Molecular FormulaC24H38F2N4O6
Molecular Weight516.59 g/mol
Exact Mass516.28
IUPAC Namemethyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C
InChIInChI=1S/C24H38F2N4O6/c1-22(2,3)17(29-21(35)36-8)20(34)30-11-12-14(23(12,4)5)15(30)18(32)28-13(9-10-24(6,25)26)16(31)19(33)27-7/h12-15,17H,9-11H2,1-8H3,(H,27,33)(H,28,32)(H,29,35)/t12-,13-,14-,15-,17+/m0/s1
InChIKeyKFNDJKMWLUCPEJ-WNZSCWOMSA-N
XLogP1.48
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 51.48
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-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976329) is methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KFNDJKMWLUCPEJ-WNZSCWOMSA-N. The full InChI is InChI=1S/C24H38F2N4O6/c1-22(2,3)17(29-21(35)36-8)20(34)30-11-12-14(23(12,4)5)15(30)18(32)28-13(9-10-24(6,25)26)16(31)19(33)27-7/h12-15,17H,9-11H2,1-8H3,(H,27,33)(H,28,32)(H,29,35)/t12-,13-,14-,15-,17+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 516.59 g/mol, XLogP of 1.48, 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-[(1R,2S,5S)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).