5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid

C29H39N3O5 — CID 145294284

About 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid

5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid (PubChem CID 145294284) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid
• PubChem CID: 145294284
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid
• SMILES: CN(CCCCC(=O)O)C(=O)CCN1CC2CCCC2C1.O=C(O)Nc1ccccc1-c1ccccc1
• InChI: InChI=1S/C16H28N2O3.C13H11NO2/c1-17(9-3-2-7-16(20)21)15(19)8-10-18-11-13-5-4-6-14(13)12-18;15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h13-14H,2-12H2,1H3,(H,20,21);1-9,14H,(H,15,16)
• InChIKey: UEEIZSGZXBBJBP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
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 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid?

The IUPAC name of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid (CID 145294284) is 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid.

What is the SMILES notation for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid?

The canonical SMILES for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid is CN(CCCCC(=O)O)C(=O)CCN1CC2CCCC2C1.O=C(O)Nc1ccccc1-c1ccccc1.

What is the InChIKey of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid?

The InChIKey is UEEIZSGZXBBJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3.C13H11NO2/c1-17(9-3-2-7-16(20)21)15(19)8-10-18-11-13-5-4-6-14(13)12-18;15-13(16)14-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h13-14H,2-12H2,1H3,(H,20,21);1-9,14H,(H,15,16).

What are the key properties of 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid?

5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid has a molecular weight of 509.65 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]pentanoic acid;(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 145294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).