(1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C26H35ClF3N5O5 — CID 171512707

About (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 171512707) has the molecular formula C26H35ClF3N5O5 and a molecular weight of 590.04 g/mol. Its IUPAC name is (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 171512707
• Molecular Formula: C26H35ClF3N5O5
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.23
• IUPAC Name: (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H]1CC1(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@H]1C(=O)N[C@@H]2C[C@@H]21)C(=O)[C@@H](F)Cl
• InChI: InChI=1S/C26H35ClF3N5O5/c1-25(2,3)18(32-21(37)15-8-26(15,29)30)23(39)34-9-11-5-4-6-12(11)17(34)22(38)33-35(24(40)19(27)28)10-14-13-7-16(13)31-20(14)36/h11-19H,4-10H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)/t11-,12-,13+,14+,15-,16+,17-,18+,19+/m0/s1
• InChIKey: WMCLHSGQBNLSSY-JCQCCPGQSA-N
• XLogP: 1.33
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	1.33
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 (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 171512707) is (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H]1CC1(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@H]1C(=O)N[C@@H]2C[C@@H]21)C(=O)[C@@H](F)Cl.

What is the InChIKey of (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is WMCLHSGQBNLSSY-JCQCCPGQSA-N. The full InChI is InChI=1S/C26H35ClF3N5O5/c1-25(2,3)18(32-21(37)15-8-26(15,29)30)23(39)34-9-11-5-4-6-12(11)17(34)22(38)33-35(24(40)19(27)28)10-14-13-7-16(13)31-20(14)36/h11-19H,4-10H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)/t11-,12-,13+,14+,15-,16+,17-,18+,19+/m0/s1.

What are the key properties of (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?

(1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 590.04 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[[[(2S)-2-chloro-2-fluoroacetyl]-[[(1R,4S,5R)-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171512707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).