methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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

C26H40F2N4O6 — CID 168976116

IUPACmethyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H40F2N4O6/c1-24(2,3)19(31-23(37)38-7)22(36)32-12-14-16(25(14,4)5)17(32)20(34)30-15(10-11-26(6,27)28)18(33)21(35)29-13-8-9-13/h13-17,19H,8-12H2,1-7H3,(H,29,35)(H,30,34)(H,31,37)/t14-,15-,16-,17-,19+/m0/s1
InChIKeyQGUKYFWSVVRRAT-BRFLTPSNSA-N
MW542.62 g/mol
LogP2.01
Rot. Bonds10

About methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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 168976116) has the molecular formula C26H40F2N4O6 and a molecular weight of 542.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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 CID168976116
Molecular FormulaC26H40F2N4O6
Molecular Weight542.62 g/mol
Exact Mass542.29
IUPAC Namemethyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H40F2N4O6/c1-24(2,3)19(31-23(37)38-7)22(36)32-12-14-16(25(14,4)5)17(32)20(34)30-15(10-11-26(6,27)28)18(33)21(35)29-13-8-9-13/h13-17,19H,8-12H2,1-7H3,(H,29,35)(H,30,34)(H,31,37)/t14-,15-,16-,17-,19+/m0/s1
InChIKeyQGUKYFWSVVRRAT-BRFLTPSNSA-N
XLogP2.01
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 ≤ 52.01
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)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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 168976116) is methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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 COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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 QGUKYFWSVVRRAT-BRFLTPSNSA-N. The full InChI is InChI=1S/C26H40F2N4O6/c1-24(2,3)19(31-23(37)38-7)22(36)32-12-14-16(25(14,4)5)17(32)20(34)30-15(10-11-26(6,27)28)18(33)21(35)29-13-8-9-13/h13-17,19H,8-12H2,1-7H3,(H,29,35)(H,30,34)(H,31,37)/t14-,15-,16-,17-,19+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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)-1-(cyclopropylamino)-6,6-difluoro-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 542.62 g/mol, XLogP of 2.01, 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-[(1R,2S,5S)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-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 168976116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).