(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H40F3N5O5 — CID 24772705

About (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 24772705) has the molecular formula C32H40F3N5O5 and a molecular weight of 631.70 g/mol. Its IUPAC name is (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 24772705
• Molecular Formula: C32H40F3N5O5
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.30
• IUPAC Name: (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@H](Nc3nc4cc(C(F)(F)F)ccc4o3)C3CCCCC3)C[C@H]21
• InChI: InChI=1S/C32H40F3N5O5/c1-31(2)19-15-40(25(23(19)31)28(43)37-21(26(41)27(36)42)13-16-7-6-8-16)29(44)24(17-9-4-3-5-10-17)39-30-38-20-14-18(32(33,34)35)11-12-22(20)45-30/h11-12,14,16-17,19,21,23-25H,3-10,13,15H2,1-2H3,(H2,36,42)(H,37,43)(H,38,39)/t19-,21?,23?,24-,25+/m1/s1
• InChIKey: MDIOWFUJYNBSDP-WTRJUXBNSA-N
• XLogP: 4.42
• TPSA: 147.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 24772705) is (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@H](Nc3nc4cc(C(F)(F)F)ccc4o3)C3CCCCC3)C[C@H]21.

What is the InChIKey of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MDIOWFUJYNBSDP-WTRJUXBNSA-N. The full InChI is InChI=1S/C32H40F3N5O5/c1-31(2)19-15-40(25(23(19)31)28(43)37-21(26(41)27(36)42)13-16-7-6-8-16)29(44)24(17-9-4-3-5-10-17)39-30-38-20-14-18(32(33,34)35)11-12-22(20)45-30/h11-12,14,16-17,19,21,23-25H,3-10,13,15H2,1-2H3,(H2,36,42)(H,37,43)(H,38,39)/t19-,21?,23?,24-,25+/m1/s1.

What are the key properties of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-cyclohexyl-2-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 24772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).