cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate

C25H38F3N5O7 — CID 143315745

About cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate

cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate (PubChem CID 143315745) has the molecular formula C25H38F3N5O7 and a molecular weight of 577.60 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
• PubChem CID: 143315745
• Molecular Formula: C25H38F3N5O7
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.27
• IUPAC Name: cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
• SMILES: CC(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C)C(=O)OCC1CC1
• InChI: InChI=1S/C25H38F3N5O7/c1-13(22(38)40-12-14-7-8-14)30-23(39)32-18(24(2,3)4)21(37)33-11-5-6-16(33)20(36)31-15(17(34)19(29)35)9-10-25(26,27)28/h13-16,18H,5-12H2,1-4H3,(H2,29,35)(H,31,36)(H2,30,32,39)/t13?,15?,16-,18?/m0/s1
• InChIKey: QXTHKJCILBBDIG-PTOXVTDRSA-N
• XLogP: 0.91
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	0.91
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 cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate?

The IUPAC name of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate (CID 143315745) is cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate.

What is the SMILES notation for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate?

The canonical SMILES for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate is CC(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C)C(=O)OCC1CC1.

What is the InChIKey of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate?

The InChIKey is QXTHKJCILBBDIG-PTOXVTDRSA-N. The full InChI is InChI=1S/C25H38F3N5O7/c1-13(22(38)40-12-14-7-8-14)30-23(39)32-18(24(2,3)4)21(37)33-11-5-6-16(33)20(36)31-15(17(34)19(29)35)9-10-25(26,27)28/h13-16,18H,5-12H2,1-4H3,(H2,29,35)(H,31,36)(H2,30,32,39)/t13?,15?,16-,18?/m0/s1.

What are the key properties of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate?

cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate has a molecular weight of 577.60 g/mol, XLogP of 0.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 143315745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).