(1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H32F2N4O5 — CID 167203516

About (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167203516) has the molecular formula C23H32F2N4O5 and a molecular weight of 482.53 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167203516
• Molecular Formula: C23H32F2N4O5
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.23
• IUPAC Name: (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1CC1[C@H](NC(=O)C(F)F)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
• InChI: InChI=1S/C23H32F2N4O5/c1-10-6-13(10)16(28-21(33)18(24)25)22(34)29-8-14-15(23(14,2)3)17(29)20(32)27-12(9-30)7-11-4-5-26-19(11)31/h9-18H,4-8H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t10?,11-,12-,13?,14?,15-,16-,17-/m0/s1
• InChIKey: IOKSMCXFYQONOC-GLNMJOKCSA-N
• XLogP: 0.09
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167203516) is (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1CC1[C@H](NC(=O)C(F)F)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C.

What is the InChIKey of (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IOKSMCXFYQONOC-GLNMJOKCSA-N. The full InChI is InChI=1S/C23H32F2N4O5/c1-10-6-13(10)16(28-21(33)18(24)25)22(34)29-8-14-15(23(14,2)3)17(29)20(32)27-12(9-30)7-11-4-5-26-19(11)31/h9-18H,4-8H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t10?,11-,12-,13?,14?,15-,16-,17-/m0/s1.

What are the key properties of (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167203516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).