N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C25H36ClF2N5O5 — CID 168917198

About N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 168917198) has the molecular formula C25H36ClF2N5O5 and a molecular weight of 560.04 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 168917198
• Molecular Formula: C25H36ClF2N5O5
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl)C2(C)C
• InChI: InChI=1S/C25H36ClF2N5O5/c1-23(2,3)16(30-22(38)25(28)7-8-25)20(36)32-11-13-14(24(13,4)5)15(32)19(35)31-33(21(37)17(26)27)10-12-6-9-29-18(12)34/h12-17H,6-11H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)/t12-,13-,14-,15-,16+,17-/m0/s1
• InChIKey: QACZUAILBRSFBC-JNNCMOEMSA-N
• XLogP: 1.03
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 168917198) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is QACZUAILBRSFBC-JNNCMOEMSA-N. The full InChI is InChI=1S/C25H36ClF2N5O5/c1-23(2,3)16(30-22(38)25(28)7-8-25)20(36)32-11-13-14(24(13,4)5)15(32)19(35)31-33(21(37)17(26)27)10-12-6-9-29-18(12)34/h12-17H,6-11H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)/t12-,13-,14-,15-,16+,17-/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 560.04 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 168917198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).