4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate

C34H50N4O8 — CID 91411092

About 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate

4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate (PubChem CID 91411092) has the molecular formula C34H50N4O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate
• PubChem CID: 91411092
• Molecular Formula: C34H50N4O8
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.36
• IUPAC Name: 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate
• SMILES: COC(=O)C1CN(C(=O)OCc2ccccc2)C2CCN(C(=O)C(NCC(C)(C=O)N(C)C(=O)OC(C)(C)C)C3CCCCC3)C12
• InChI: InChI=1S/C34H50N4O8/c1-33(2,3)46-31(42)36(5)34(4,22-39)21-35-27(24-15-11-8-12-16-24)29(40)37-18-17-26-28(37)25(30(41)44-6)19-38(26)32(43)45-20-23-13-9-7-10-14-23/h7,9-10,13-14,22,24-28,35H,8,11-12,15-21H2,1-6H3
• InChIKey: VYSCZGWOSKQIMC-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate?

The IUPAC name of 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate (CID 91411092) is 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate.

What is the SMILES notation for 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate?

The canonical SMILES for 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate is COC(=O)C1CN(C(=O)OCc2ccccc2)C2CCN(C(=O)C(NCC(C)(C=O)N(C)C(=O)OC(C)(C)C)C3CCCCC3)C12.

What is the InChIKey of 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate?

The InChIKey is VYSCZGWOSKQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O8/c1-33(2,3)46-31(42)36(5)34(4,22-39)21-35-27(24-15-11-8-12-16-24)29(40)37-18-17-26-28(37)25(30(41)44-6)19-38(26)32(43)45-20-23-13-9-7-10-14-23/h7,9-10,13-14,22,24-28,35H,8,11-12,15-21H2,1-6H3.

What are the key properties of 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate?

4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate has a molecular weight of 642.79 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 6-O-methyl 1-[2-cyclohexyl-2-[[2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate is sourced from PubChem (CID 91411092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).