3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H46N4O6 — CID 21017053

About 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 21017053) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 21017053
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(=O)C(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C31H46N4O6/c1-7-9-15-21(26(37)28(39)32-16-8-2)33-27(38)24-22-20(31(22,5)6)17-35(24)30(41)23(19-13-11-10-12-14-19)34-29(40)25(36)18(3)4/h7-8,18-24H,1-2,9-17H2,3-6H3,(H,32,39)(H,33,38)(H,34,40)
• InChIKey: ISDUJYRANRRUBZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 21017053) is 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(=O)C(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ISDUJYRANRRUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-7-9-15-21(26(37)28(39)32-16-8-2)33-27(38)24-22-20(31(22,5)6)17-35(24)30(41)23(19-13-11-10-12-14-19)34-29(40)25(36)18(3)4/h7-8,18-24H,1-2,9-17H2,3-6H3,(H,32,39)(H,33,38)(H,34,40).

What are the key properties of 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 2.08, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-2-[(3-methyl-2-oxobutanoyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 21017053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).