N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C18H29N3O3 — CID 175881116

IUPACN-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCCC[C@H](NC(=O)C1NCC2C1C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C18H29N3O3/c1-4-5-6-12(15(22)17(24)20-10-7-8-10)21-16(23)14-13-11(9-19-14)18(13,2)3/h10-14,19H,4-9H2,1-3H3,(H,20,24)(H,21,23)/t11?,12-,13?,14?/m0/s1
InChIKeyAWCNTQIWLJOZGM-UDXKHGJESA-N
MW335.45 g/mol
LogP0.75
Rot. Bonds8

About N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175881116) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175881116
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC NameN-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCCC[C@H](NC(=O)C1NCC2C1C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C18H29N3O3/c1-4-5-6-12(15(22)17(24)20-10-7-8-10)21-16(23)14-13-11(9-19-14)18(13,2)3/h10-14,19H,4-9H2,1-3H3,(H,20,24)(H,21,23)/t11?,12-,13?,14?/m0/s1
InChIKeyAWCNTQIWLJOZGM-UDXKHGJESA-N
XLogP0.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123573293
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 90273898
(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
CID 66813998
(1R,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58815176
(1S,2S,5R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885923
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25164442
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672528
(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25166217
(1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 90326621
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766937
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71178308

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175881116) is N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC[C@H](NC(=O)C1NCC2C1C2(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AWCNTQIWLJOZGM-UDXKHGJESA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-5-6-12(15(22)17(24)20-10-7-8-10)21-16(23)14-13-11(9-19-14)18(13,2)3/h10-14,19H,4-9H2,1-3H3,(H,20,24)(H,21,23)/t11?,12-,13?,14?/m0/s1.
What are the key properties of N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175881116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).