cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate

C32H49N5O7 — CID 70333384

About cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate

cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate (PubChem CID 70333384) has the molecular formula C32H49N5O7 and a molecular weight of 615.77 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate
• PubChem CID: 70333384
• Molecular Formula: C32H49N5O7
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.36
• IUPAC Name: cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate
• SMILES: CCC(CC)(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCC1CC1
• InChI: InChI=1S/C32H49N5O7/c1-8-32(9-2,28(42)44-16-18-12-13-18)36-29(43)35-24(30(3,4)5)27(41)37-15-19-21(31(19,6)7)22(37)26(40)34-20(14-17-10-11-17)23(38)25(33)39/h14,17-19,21-22,24H,8-13,15-16H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,43)/b20-14+/t19-,21-,22-,24+/m0/s1
• InChIKey: FRMQROWHPWFKST-SORJKUOWSA-N
• XLogP: 2.16
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate?

The IUPAC name of cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate (CID 70333384) is cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate.

What is the SMILES notation for cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate?

The canonical SMILES for cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate is CCC(CC)(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCC1CC1.

What is the InChIKey of cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate?

The InChIKey is FRMQROWHPWFKST-SORJKUOWSA-N. The full InChI is InChI=1S/C32H49N5O7/c1-8-32(9-2,28(42)44-16-18-12-13-18)36-29(43)35-24(30(3,4)5)27(41)37-15-19-21(31(19,6)7)22(37)26(40)34-20(14-17-10-11-17)23(38)25(33)39/h14,17-19,21-22,24H,8-13,15-16H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,43)/b20-14+/t19-,21-,22-,24+/m0/s1.

What are the key properties of cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate?

cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate has a molecular weight of 615.77 g/mol, XLogP of 2.16, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-ethylbutanoate is sourced from PubChem (CID 70333384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).