3-[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]oxybenzoic acid

C35H41N5O5 — CID 24742446

About 3-[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]oxybenzoic acid

3-[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]oxybenzoic acid (PubChem CID 24742446) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is 3-[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]oxybenzoic acid.

Molecular Properties

• Compound Name: 3-[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]oxybenzoic acid
• PubChem CID: 24742446
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: 3-[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]oxybenzoic acid
• SMILES: Cc1nc(Oc2cccc(C(=O)O)c2)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)CC2C1
• InChI: InChI=1S/C35H41N5O5/c1-22-31(23(2)37-35(36-22)45-29-14-8-13-26(17-29)34(43)44)33(42)40-20-27-18-39(19-28(27)21-40)16-15-30(24-9-4-3-5-10-24)38-32(41)25-11-6-7-12-25/h3-5,8-10,13-14,17,25,27-28,30H,6-7,11-12,15-16,18-21H2,1-2H3,(H,38,41)(H,43,44)/t27?,28?,30-/m0/s1
• InChIKey: WZTXOCUICVTRLV-UEYYRQBOSA-N
• XLogP: 5.03
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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]oxybenzoic acid?

The IUPAC name of 3-[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]oxybenzoic acid (CID 24742446) is 3-[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]oxybenzoic acid.

What is the SMILES notation for 3-[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]oxybenzoic acid?

The canonical SMILES for 3-[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]oxybenzoic acid is Cc1nc(Oc2cccc(C(=O)O)c2)nc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)CC2C1.

What is the InChIKey of 3-[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]oxybenzoic acid?

The InChIKey is WZTXOCUICVTRLV-UEYYRQBOSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-22-31(23(2)37-35(36-22)45-29-14-8-13-26(17-29)34(43)44)33(42)40-20-27-18-39(19-28(27)21-40)16-15-30(24-9-4-3-5-10-24)38-32(41)25-11-6-7-12-25/h3-5,8-10,13-14,17,25,27-28,30H,6-7,11-12,15-16,18-21H2,1-2H3,(H,38,41)(H,43,44)/t27?,28?,30-/m0/s1.

What are the key properties of 3-[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]oxybenzoic acid?

3-[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]oxybenzoic acid has a molecular weight of 611.74 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]oxybenzoic acid is sourced from PubChem (CID 24742446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).