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

C23H35ClFN5O5 — CID 168917434

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

N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide (PubChem CID 168917434) has the molecular formula C23H35ClFN5O5 and a molecular weight of 516.01 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide
• PubChem CID: 168917434
• Molecular Formula: C23H35ClFN5O5
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
• InChI: InChI=1S/C23H35ClFN5O5/c1-4-12(2)17(27-13(3)31)22(34)29-10-14-6-5-7-16(14)18(29)21(33)28-30(23(35)19(24)25)11-15-8-9-26-20(15)32/h12,14-19H,4-11H2,1-3H3,(H,26,32)(H,27,31)(H,28,33)/t12-,14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: ARKQAEVFNABLGR-ABEVXSGRSA-N
• XLogP: 0.69
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	0.69
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,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide (CID 168917434) is N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl.

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

The InChIKey is ARKQAEVFNABLGR-ABEVXSGRSA-N. The full InChI is InChI=1S/C23H35ClFN5O5/c1-4-12(2)17(27-13(3)31)22(34)29-10-14-6-5-7-16(14)18(29)21(33)28-30(23(35)19(24)25)11-15-8-9-26-20(15)32/h12,14-19H,4-11H2,1-3H3,(H,26,32)(H,27,31)(H,28,33)/t12-,14-,15-,16-,17-,18-,19-/m0/s1.

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

N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide has a molecular weight of 516.01 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3S,3aS,6aR)-3-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 168917434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).