(2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide

C24H35Cl2F2N5O5 — CID 168917439

About (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide

(2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide (PubChem CID 168917439) has the molecular formula C24H35Cl2F2N5O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide
• PubChem CID: 168917439
• Molecular Formula: C24H35Cl2F2N5O5
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.20
• IUPAC Name: (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](F)Cl)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@H]1CCCNC1=O)C(=O)[C@H](F)Cl
• InChI: InChI=1S/C24H35Cl2F2N5O5/c1-3-12(2)16(30-22(36)18(25)27)23(37)32-10-13-6-4-8-15(13)17(32)21(35)31-33(24(38)19(26)28)11-14-7-5-9-29-20(14)34/h12-19H,3-11H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)/t12-,13-,14+,15-,16-,17-,18-,19-/m0/s1
• InChIKey: KBTQAYVMSRLKBV-TZLOTAHASA-N
• XLogP: 1.60
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	1.60
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 (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide?

The IUPAC name of (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide (CID 168917439) is (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide.

What is the SMILES notation for (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide?

The canonical SMILES for (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide is CC[C@H](C)[C@H](NC(=O)[C@H](F)Cl)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@H]1CCCNC1=O)C(=O)[C@H](F)Cl.

What is the InChIKey of (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide?

The InChIKey is KBTQAYVMSRLKBV-TZLOTAHASA-N. The full InChI is InChI=1S/C24H35Cl2F2N5O5/c1-3-12(2)16(30-22(36)18(25)27)23(37)32-10-13-6-4-8-15(13)17(32)21(35)31-33(24(38)19(26)28)11-14-7-5-9-29-20(14)34/h12-19H,3-11H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)/t12-,13-,14+,15-,16-,17-,18-,19-/m0/s1.

What are the key properties of (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide?

(2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide has a molecular weight of 582.48 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3R)-2-oxopiperidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 168917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).