(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H44N4O5 — CID 58908708

About (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58908708) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58908708
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C31H44N4O5/c1-8-13-21(25(37)28(39)32-16-9-2)33-27(38)24-23-20(31(23,6)7)18-35(24)29(40)26(30(3,4)5)34-22(36)17-19-14-11-10-12-15-19/h9-12,14-15,20-21,23-24,26H,2,8,13,16-18H2,1,3-7H3,(H,32,39)(H,33,38)(H,34,36)/t20-,21?,23-,24?,26?/m0/s1
• InChIKey: KIWXKVDBXSBQOI-NFFRLKMCSA-N
• XLogP: 2.40
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58908708) is (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KIWXKVDBXSBQOI-NFFRLKMCSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-8-13-21(25(37)28(39)32-16-9-2)33-27(38)24-23-20(31(23,6)7)18-35(24)29(40)26(30(3,4)5)34-22(36)17-19-14-11-10-12-15-19/h9-12,14-15,20-21,23-24,26H,2,8,13,16-18H2,1,3-7H3,(H,32,39)(H,33,38)(H,34,36)/t20-,21?,23-,24?,26?/m0/s1.

What are the key properties of (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58908708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).