methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate

C37H45N5O5 — CID 69150436

About methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate

methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate (PubChem CID 69150436) has the molecular formula C37H45N5O5 and a molecular weight of 639.80 g/mol. Its IUPAC name is methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate
• PubChem CID: 69150436
• Molecular Formula: C37H45N5O5
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.34
• IUPAC Name: methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate
• SMILES: COC(=O)[C@H](Oc1nc(C)c(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)CC3C2)c(C)n1)c1ccccc1
• InChI: InChI=1S/C37H45N5O5/c1-24-32(25(2)39-37(38-24)47-33(36(45)46-3)27-14-8-5-9-15-27)35(44)42-22-29-20-41(21-30(29)23-42)19-18-31(26-12-6-4-7-13-26)40-34(43)28-16-10-11-17-28/h4-9,12-15,28-31,33H,10-11,16-23H2,1-3H3,(H,40,43)/t29?,30?,31?,33-/m1/s1
• InChIKey: NRQGLWGCEQWMPV-WGOZRTILSA-N
• XLogP: 4.83
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate?

The IUPAC name of methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate (CID 69150436) is methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate.

What is the SMILES notation for methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate?

The canonical SMILES for methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate is COC(=O)[C@H](Oc1nc(C)c(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)CC3C2)c(C)n1)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate?

The InChIKey is NRQGLWGCEQWMPV-WGOZRTILSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-24-32(25(2)39-37(38-24)47-33(36(45)46-3)27-14-8-5-9-15-27)35(44)42-22-29-20-41(21-30(29)23-42)19-18-31(26-12-6-4-7-13-26)40-34(43)28-16-10-11-17-28/h4-9,12-15,28-31,33H,10-11,16-23H2,1-3H3,(H,40,43)/t29?,30?,31?,33-/m1/s1.

What are the key properties of methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate?

methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate has a molecular weight of 639.80 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[5-[2-[3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-phenylacetate is sourced from PubChem (CID 69150436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).