N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride

C21H33ClF3N5O4 — CID 168917207

About N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride

N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride (PubChem CID 168917207) has the molecular formula C21H33ClF3N5O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride
• PubChem CID: 168917207
• Molecular Formula: C21H33ClF3N5O4
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride
• SMILES: CC[C@@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H](C1C(=O)NNC[C@@H]1CCNC1=O)C2(C)C.Cl
• InChI: InChI=1S/C21H32F3N5O4.ClH/c1-5-10(2)14(27-19(33)21(22,23)24)18(32)29-9-12-13(20(12,3)4)15(29)17(31)28-26-8-11-6-7-25-16(11)30;/h10-15,26H,5-9H2,1-4H3,(H,25,30)(H,27,33)(H,28,31);1H/t10-,11+,12+,13+,14+,15?;/m1./s1
• InChIKey: SYTNFFYGFYXLTC-HVCOVQDBSA-N
• XLogP: 0.74
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride?

The IUPAC name of N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride (CID 168917207) is N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride.

What is the SMILES notation for N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride?

The canonical SMILES for N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride is CC[C@@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H](C1C(=O)NNC[C@@H]1CCNC1=O)C2(C)C.Cl.

What is the InChIKey of N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride?

The InChIKey is SYTNFFYGFYXLTC-HVCOVQDBSA-N. The full InChI is InChI=1S/C21H32F3N5O4.ClH/c1-5-10(2)14(27-19(33)21(22,23)24)18(32)29-9-12-13(20(12,3)4)15(29)17(31)28-26-8-11-6-7-25-16(11)30;/h10-15,26H,5-9H2,1-4H3,(H,25,30)(H,27,33)(H,28,31);1H/t10-,11+,12+,13+,14+,15?;/m1./s1.

What are the key properties of N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride?

N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride has a molecular weight of 511.97 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[(1R,5S)-6,6-dimethyl-2-[[[(3S)-2-oxopyrrolidin-3-yl]methylamino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide;hydrochloride is sourced from PubChem (CID 168917207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).