[(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid

C25H38FN3O5S — CID 87230847

About [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid

[(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid (PubChem CID 87230847) has the molecular formula C25H38FN3O5S and a molecular weight of 511.66 g/mol. Its IUPAC name is [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid
• PubChem CID: 87230847
• Molecular Formula: C25H38FN3O5S
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.25
• IUPAC Name: [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid
• SMILES: CC(C)CC(C=O)[C@@H](N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]21)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H38FN3O5S/c1-16(2)12-18(15-30)23(29(24(31)32)25(3,4)5)27-22-11-6-17-13-28(14-21(17)22)35(33,34)20-9-7-19(26)8-10-20/h7-10,15-18,21-23,27H,6,11-14H2,1-5H3,(H,31,32)/t17-,18?,21+,22+,23-/m0/s1
• InChIKey: RWACYMQXTOMJDX-ZPBJYJACSA-N
• XLogP: 3.78
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid?

The IUPAC name of [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid (CID 87230847) is [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid.

What is the SMILES notation for [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid?

The canonical SMILES for [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid is CC(C)CC(C=O)[C@@H](N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]21)N(C(=O)O)C(C)(C)C.

What is the InChIKey of [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid?

The InChIKey is RWACYMQXTOMJDX-ZPBJYJACSA-N. The full InChI is InChI=1S/C25H38FN3O5S/c1-16(2)12-18(15-30)23(29(24(31)32)25(3,4)5)27-22-11-6-17-13-28(14-21(17)22)35(33,34)20-9-7-19(26)8-10-20/h7-10,15-18,21-23,27H,6,11-14H2,1-5H3,(H,31,32)/t17-,18?,21+,22+,23-/m0/s1.

What are the key properties of [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid?

[(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid has a molecular weight of 511.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87230847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).