2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C31H49N3O6 — CID 144530150

About 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 144530150) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 144530150
• Molecular Formula: C31H49N3O6
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.36
• IUPAC Name: 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCC(CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12)OC(=O)N(C)C(C)(C)C(=O)NCCN
• InChI: InChI=1S/C31H49N3O6/c1-5-6-7-10-24(40-30(38)34(4)31(2,3)29(37)33-17-16-32)15-14-21-12-13-23-19-26-22(18-25(21)23)9-8-11-27(26)39-20-28(35)36/h8-9,11,21,23-25H,5-7,10,12-20,32H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: FANMWQOFXUTGKG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 144530150) is 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12)OC(=O)N(C)C(C)(C)C(=O)NCCN.

What is the InChIKey of 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is FANMWQOFXUTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O6/c1-5-6-7-10-24(40-30(38)34(4)31(2,3)29(37)33-17-16-32)15-14-21-12-13-23-19-26-22(18-25(21)23)9-8-11-27(26)39-20-28(35)36/h8-9,11,21,23-25H,5-7,10,12-20,32H2,1-4H3,(H,33,37)(H,35,36).

What are the key properties of 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 559.75 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 144530150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).