(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H44N6O7 — CID 11422040

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11422040) has the molecular formula C30H44N6O7 and a molecular weight of 600.72 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11422040
• Molecular Formula: C30H44N6O7
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.33
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ncco1
• InChI: InChI=1S/C30H44N6O7/c1-14(2)19(22(38)26-32-10-11-43-26)34-28(42)35-23(29(3,4)5)27(41)36-13-16-18(30(16,6)7)20(36)25(40)33-17(12-15-8-9-15)21(37)24(31)39/h10-11,14-20,23H,8-9,12-13H2,1-7H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t16-,17?,18-,19-,20-,23+/m0/s1
• InChIKey: JQCDBQRLTCTTKP-DFLQXANRSA-N
• XLogP: 1.42
• TPSA: 193.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11422040) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ncco1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JQCDBQRLTCTTKP-DFLQXANRSA-N. The full InChI is InChI=1S/C30H44N6O7/c1-14(2)19(22(38)26-32-10-11-43-26)34-28(42)35-23(29(3,4)5)27(41)36-13-16-18(30(16,6)7)20(36)25(40)33-17(12-15-8-9-15)21(37)24(31)39/h10-11,14-20,23H,8-9,12-13H2,1-7H3,(H2,31,39)(H,33,40)(H2,34,35,42)/t16-,17?,18-,19-,20-,23+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11422040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).