2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane

C21H39N5O4 — CID 166157226

About 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane

2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane (PubChem CID 166157226) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane.

Molecular Properties

• Compound Name: 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane
• PubChem CID: 166157226
• Molecular Formula: C21H39N5O4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.30
• IUPAC Name: 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane
• SMILES: CC(C)C.CC1(C)C2CN(C(=O)CN)CC21.NC(=O)C(CC1CCNC1=O)NC=O
• InChI: InChI=1S/C9H16N2O.C8H13N3O3.C4H10/c1-9(2)6-4-11(5-7(6)9)8(12)3-10;9-7(13)6(11-4-12)3-5-1-2-10-8(5)14;1-4(2)3/h6-7H,3-5,10H2,1-2H3;4-6H,1-3H2,(H2,9,13)(H,10,14)(H,11,12);4H,1-3H3
• InChIKey: BXHJUESHRWVODZ-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane?

The IUPAC name of 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane (CID 166157226) is 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane.

What is the SMILES notation for 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane?

The canonical SMILES for 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CN)CC21.NC(=O)C(CC1CCNC1=O)NC=O.

What is the InChIKey of 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane?

The InChIKey is BXHJUESHRWVODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C8H13N3O3.C4H10/c1-9(2)6-4-11(5-7(6)9)8(12)3-10;9-7(13)6(11-4-12)3-5-1-2-10-8(5)14;1-4(2)3/h6-7H,3-5,10H2,1-2H3;4-6H,1-3H2,(H2,9,13)(H,10,14)(H,11,12);4H,1-3H3.

What are the key properties of 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane?

2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane has a molecular weight of 425.57 g/mol, XLogP of -0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane is sourced from PubChem (CID 166157226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).