methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate

C34H45N3O4 — CID 69261329

About methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate

methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate (PubChem CID 69261329) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate
• PubChem CID: 69261329
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate
• SMILES: COC(=O)C(C(=O)NCCCc1cccc(N2CC3CN(C(=O)c4c(C)cccc4C)CC3C2)c1)C1CCCCC1
• InChI: InChI=1S/C34H45N3O4/c1-23-10-7-11-24(2)30(23)33(39)37-21-27-19-36(20-28(27)22-37)29-16-8-12-25(18-29)13-9-17-35-32(38)31(34(40)41-3)26-14-5-4-6-15-26/h7-8,10-12,16,18,26-28,31H,4-6,9,13-15,17,19-22H2,1-3H3,(H,35,38)
• InChIKey: ZCMOYTBBEJCGQW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate?

The IUPAC name of methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate (CID 69261329) is methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate.

What is the SMILES notation for methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate?

The canonical SMILES for methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate is COC(=O)C(C(=O)NCCCc1cccc(N2CC3CN(C(=O)c4c(C)cccc4C)CC3C2)c1)C1CCCCC1.

What is the InChIKey of methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate?

The InChIKey is ZCMOYTBBEJCGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-23-10-7-11-24(2)30(23)33(39)37-21-27-19-36(20-28(27)22-37)29-16-8-12-25(18-29)13-9-17-35-32(38)31(34(40)41-3)26-14-5-4-6-15-26/h7-8,10-12,16,18,26-28,31H,4-6,9,13-15,17,19-22H2,1-3H3,(H,35,38).

What are the key properties of methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate?

methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate has a molecular weight of 559.75 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyclohexyl-3-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propylamino]-3-oxopropanoate is sourced from PubChem (CID 69261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).