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]oxybutanoic acid

C32H43N5O5 — CID 69151501

About 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]oxybutanoic acid

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]oxybutanoic acid (PubChem CID 69151501) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is 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]oxybutanoic acid.

Molecular Properties

• Compound Name: 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]oxybutanoic acid
• PubChem CID: 69151501
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: 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]oxybutanoic acid
• SMILES: CCC(Oc1nc(C)c(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)CC3C2)c(C)n1)C(=O)O
• InChI: InChI=1S/C32H43N5O5/c1-4-27(31(40)41)42-32-33-20(2)28(21(3)34-32)30(39)37-18-24-16-36(17-25(24)19-37)15-14-26(22-10-6-5-7-11-22)35-29(38)23-12-8-9-13-23/h5-7,10-11,23-27H,4,8-9,12-19H2,1-3H3,(H,35,38)(H,40,41)
• InChIKey: YSWWOSKNSGQRAF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]oxybutanoic acid?

The IUPAC name of 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]oxybutanoic acid (CID 69151501) is 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]oxybutanoic acid.

What is the SMILES notation for 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]oxybutanoic acid?

The canonical SMILES for 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]oxybutanoic acid is CCC(Oc1nc(C)c(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)CC3C2)c(C)n1)C(=O)O.

What is the InChIKey of 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]oxybutanoic acid?

The InChIKey is YSWWOSKNSGQRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-4-27(31(40)41)42-32-33-20(2)28(21(3)34-32)30(39)37-18-24-16-36(17-25(24)19-37)15-14-26(22-10-6-5-7-11-22)35-29(38)23-12-8-9-13-23/h5-7,10-11,23-27H,4,8-9,12-19H2,1-3H3,(H,35,38)(H,40,41).

What are the key properties of 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]oxybutanoic acid?

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]oxybutanoic acid has a molecular weight of 577.73 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]oxybutanoic acid is sourced from PubChem (CID 69151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).