2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid

C24H31N3O4 — CID 71482930

About 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid

2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid (PubChem CID 71482930) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 71482930
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid
• SMILES: CCC1CC2CC3c4[nH]c5ccc(OC(=O)CCC(N)C(=O)O)cc5c4CCN(C2)C13
• InChI: InChI=1S/C24H31N3O4/c1-2-14-9-13-10-18-22-16(7-8-27(12-13)23(14)18)17-11-15(3-5-20(17)26-22)31-21(28)6-4-19(25)24(29)30/h3,5,11,13-14,18-19,23,26H,2,4,6-10,12,25H2,1H3,(H,29,30)
• InChIKey: LMOORCAMJHJFHS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 108.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid (CID 71482930) is 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid is CCC1CC2CC3c4[nH]c5ccc(OC(=O)CCC(N)C(=O)O)cc5c4CCN(C2)C13.

What is the InChIKey of 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid?

The InChIKey is LMOORCAMJHJFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-14-9-13-10-18-22-16(7-8-27(12-13)23(14)18)17-11-15(3-5-20(17)26-22)31-21(28)6-4-19(25)24(29)30/h3,5,11,13-14,18-19,23,26H,2,4,6-10,12,25H2,1H3,(H,29,30).

What are the key properties of 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid?

2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 71482930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).