2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid

C31H41N5O5 — CID 69149817

About 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid

2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid (PubChem CID 69149817) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid
• PubChem CID: 69149817
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid
• SMILES: Cc1nc(OC(C)C(=O)O)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)CC2C1
• InChI: InChI=1S/C31H41N5O5/c1-19-27(20(2)33-31(32-19)41-21(3)30(39)40)29(38)36-17-24-15-35(16-25(24)18-36)14-13-26(22-9-5-4-6-10-22)34-28(37)23-11-7-8-12-23/h4-6,9-10,21,23-26H,7-8,11-18H2,1-3H3,(H,34,37)(H,39,40)/t21?,24?,25?,26-/m0/s1
• InChIKey: VLNQWIXLFCJWNJ-LRTZIMBBSA-N
• XLogP: 3.39
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid (CID 69149817) is 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid.

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

The canonical SMILES for 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid is Cc1nc(OC(C)C(=O)O)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)CC2C1.

What is the InChIKey of 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid?

The InChIKey is VLNQWIXLFCJWNJ-LRTZIMBBSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-19-27(20(2)33-31(32-19)41-21(3)30(39)40)29(38)36-17-24-15-35(16-25(24)18-36)14-13-26(22-9-5-4-6-10-22)34-28(37)23-11-7-8-12-23/h4-6,9-10,21,23-26H,7-8,11-18H2,1-3H3,(H,34,37)(H,39,40)/t21?,24?,25?,26-/m0/s1.

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

2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid has a molecular weight of 563.70 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid is sourced from PubChem (CID 69149817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).