N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

C30H42FN3O3 — CID 59558100

About N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (PubChem CID 59558100) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
• PubChem CID: 59558100
• Molecular Formula: C30H42FN3O3
• Molecular Weight: 511.68 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
• SMILES: CCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(C(C)CC(C)(C)O)C[C@@H]43)c(F)c2)cc1
• InChI: InChI=1S/C30H42FN3O3/c1-6-7-16-37-25-11-8-22(9-12-25)29(35)32(5)24-10-13-27(26(31)17-24)34-15-14-23-19-33(20-28(23)34)21(2)18-30(3,4)36/h8-13,17,21,23,28,36H,6-7,14-16,18-20H2,1-5H3/t21?,23-,28+/m1/s1
• InChIKey: YEJYNVPLXHROOQ-NNCGZRGQSA-N
• XLogP: 5.34
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The IUPAC name of N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (CID 59558100) is N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(C(C)CC(C)(C)O)C[C@@H]43)c(F)c2)cc1.

What is the InChIKey of N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The InChIKey is YEJYNVPLXHROOQ-NNCGZRGQSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-6-7-16-37-25-11-8-22(9-12-25)29(35)32(5)24-10-13-27(26(31)17-24)34-15-14-23-19-33(20-28(23)34)21(2)18-30(3,4)36/h8-13,17,21,23,28,36H,6-7,14-16,18-20H2,1-5H3/t21?,23-,28+/m1/s1.

What are the key properties of N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide has a molecular weight of 511.68 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR,6aR)-5-(4-hydroxy-4-methylpentan-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is sourced from PubChem (CID 59558100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).