(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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

C61H97N3O10 — CID 158756364

About (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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

(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 158756364) has the molecular formula C61H97N3O10 and a molecular weight of 1032.46 g/mol. Its IUPAC name is (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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: (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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: 158756364
• Molecular Formula: C61H97N3O10
• Molecular Weight: 1032.46 g/mol
• Exact Mass: 1031.72
• IUPAC Name: (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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@@H](CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2C([C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C31H49NO5.C30H48N2O5/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;1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h19-20,22-23,25-26H,10-17H2,1-9H3;17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t20-,22-,23?,25?,26-;18-,20+,21?,23?,24+/m10/s1
• InChIKey: IOCXQUMURFUXKX-DVQMHMGNSA-N
• XLogP: 9.80
• TPSA: 203.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.46
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 158756364) is (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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@@H](CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2C([C@H]1C(=O)C[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 IOCXQUMURFUXKX-DVQMHMGNSA-N. The full InChI is InChI=1S/C31H49NO5.C30H48N2O5/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;1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h19-20,22-23,25-26H,10-17H2,1-9H3;17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t20-,22-,23?,25?,26-;18-,20+,21?,23?,24+/m10/s1.

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

(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 1032.46 g/mol, XLogP of 9.80, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-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 158756364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).