(4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C35H49FN4O7 — CID 159916465

About (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

(4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 159916465) has the molecular formula C35H49FN4O7 and a molecular weight of 656.80 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 159916465
• Molecular Formula: C35H49FN4O7
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.36
• IUPAC Name: (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCc1ccc(F)cc1
• InChI: InChI=1S/C35H49FN4O7/c1-18(2)26(32(45)47-17-20-10-12-22(36)13-11-20)38-33(46)39-29(34(3,4)5)31(44)40-16-23-25(35(23,6)7)27(40)24(41)15-21(14-19-8-9-19)28(42)30(37)43/h10-13,18-19,21,23,25-27,29H,8-9,14-17H2,1-7H3,(H2,37,43)(H2,38,39,46)/t21?,23-,25-,26-,27+,29+/m0/s1
• InChIKey: NXVPYZWGHXNSOS-IVOQIWRXSA-N
• XLogP: 3.52
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	3.52
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 (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 159916465) is (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCc1ccc(F)cc1.

What is the InChIKey of (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is NXVPYZWGHXNSOS-IVOQIWRXSA-N. The full InChI is InChI=1S/C35H49FN4O7/c1-18(2)26(32(45)47-17-20-10-12-22(36)13-11-20)38-33(46)39-29(34(3,4)5)31(44)40-16-23-25(35(23,6)7)27(40)24(41)15-21(14-19-8-9-19)28(42)30(37)43/h10-13,18-19,21,23,25-27,29H,8-9,14-17H2,1-7H3,(H2,37,43)(H2,38,39,46)/t21?,23-,25-,26-,27+,29+/m0/s1.

What are the key properties of (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

(4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 656.80 g/mol, XLogP of 3.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 159916465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).