1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione

C31H49NO5 — CID 158860601

About 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione

1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione (PubChem CID 158860601) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione.

Molecular Properties

• Compound Name: 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
• PubChem CID: 158860601
• Molecular Formula: C31H49NO5
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.36
• IUPAC Name: 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
• SMILES: CC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
• InChI: InChI=1S/C31H49NO5/c1-18(33)27(36)20(13-19-11-10-12-19)14-24(35)26-25-23(31(25,8)9)17-32(26)28(37)22(30(5,6)7)15-21(34)16-29(2,3)4/h19-20,22-23,25-26H,10-17H2,1-9H3/t20?,22-,23?,25?,26-/m1/s1
• InChIKey: JAPILSDNRJCEFE-OVCVBXRMSA-N
• XLogP: 5.45
• TPSA: 88.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione?

The IUPAC name of 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione (CID 158860601) is 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione.

What is the SMILES notation for 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione?

The canonical SMILES for 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione is CC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.

What is the InChIKey of 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione?

The InChIKey is JAPILSDNRJCEFE-OVCVBXRMSA-N. The full InChI is InChI=1S/C31H49NO5/c1-18(33)27(36)20(13-19-11-10-12-19)14-24(35)26-25-23(31(25,8)9)17-32(26)28(37)22(30(5,6)7)15-21(34)16-29(2,3)4/h19-20,22-23,25-26H,10-17H2,1-9H3/t20?,22-,23?,25?,26-/m1/s1.

What are the key properties of 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione?

1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione has a molecular weight of 515.74 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione is sourced from PubChem (CID 158860601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).