benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

C36H53N5O7 — CID 58845804

About benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (PubChem CID 58845804) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
• PubChem CID: 58845804
• Molecular Formula: C36H53N5O7
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.39
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
• SMILES: CC(C)(C)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)OCc1ccccc1
• InChI: InChI=1S/C36H53N5O7/c1-34(2,3)17-24(32(46)48-19-21-12-10-9-11-13-21)39-33(47)40-28(35(4,5)6)31(45)41-18-22-25(36(22,7)8)26(41)30(44)38-23(16-20-14-15-20)27(42)29(37)43/h9-13,20,22-26,28H,14-19H2,1-8H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t22-,23?,24-,25-,26-,28+/m0/s1
• InChIKey: KDSHOEMMNURWJY-KJROZUKFSA-N
• XLogP: 3.07
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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 benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (CID 58845804) is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is CC(C)(C)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)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?

The InChIKey is KDSHOEMMNURWJY-KJROZUKFSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-34(2,3)17-24(32(46)48-19-21-12-10-9-11-13-21)39-33(47)40-28(35(4,5)6)31(45)41-18-22-25(36(22,7)8)26(41)30(44)38-23(16-20-14-15-20)27(42)29(37)43/h9-13,20,22-26,28H,14-19H2,1-8H3,(H2,37,43)(H,38,44)(H2,39,40,47)/t22-,23?,24-,25-,26-,28+/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate has a molecular weight of 667.85 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 58845804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).