[3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane

C34H49N3O4 — CID 69147564

About [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane

[3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane (PubChem CID 69147564) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane.

Molecular Properties

• Compound Name: [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane
• PubChem CID: 69147564
• Molecular Formula: C34H49N3O4
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.37
• IUPAC Name: [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane
• SMILES: C1CCCC1.CCCCOc1cc(C)c(C(=O)N2CC3CN(CCC(NC(=O)O)c4ccccc4)C[C@H]3C2)c(C)c1
• InChI: InChI=1S/C29H39N3O4.C5H10/c1-4-5-13-36-25-14-20(2)27(21(3)15-25)28(33)32-18-23-16-31(17-24(23)19-32)12-11-26(30-29(34)35)22-9-7-6-8-10-22;1-2-4-5-3-1/h6-10,14-15,23-24,26,30H,4-5,11-13,16-19H2,1-3H3,(H,34,35);1-5H2/t23-,24?,26?;/m0./s1
• InChIKey: CMMJXUFYOBTAAM-NMBUBFCCSA-N
• XLogP: 6.84
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane?

The IUPAC name of [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane (CID 69147564) is [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane.

What is the SMILES notation for [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane?

The canonical SMILES for [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane is C1CCCC1.CCCCOc1cc(C)c(C(=O)N2CC3CN(CCC(NC(=O)O)c4ccccc4)C[C@H]3C2)c(C)c1.

What is the InChIKey of [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane?

The InChIKey is CMMJXUFYOBTAAM-NMBUBFCCSA-N. The full InChI is InChI=1S/C29H39N3O4.C5H10/c1-4-5-13-36-25-14-20(2)27(21(3)15-25)28(33)32-18-23-16-31(17-24(23)19-32)12-11-26(30-29(34)35)22-9-7-6-8-10-22;1-2-4-5-3-1/h6-10,14-15,23-24,26,30H,4-5,11-13,16-19H2,1-3H3,(H,34,35);1-5H2/t23-,24?,26?;/m0./s1.

What are the key properties of [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane?

[3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane has a molecular weight of 563.78 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS)-5-(4-butoxy-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cyclopentane is sourced from PubChem (CID 69147564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).