2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid

C30H38ClN5O8 — CID 11157943

About 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid

2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid (PubChem CID 11157943) has the molecular formula C30H38ClN5O8 and a molecular weight of 632.11 g/mol. Its IUPAC name is 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid
• PubChem CID: 11157943
• Molecular Formula: C30H38ClN5O8
• Molecular Weight: 632.11 g/mol
• Exact Mass: 631.24
• IUPAC Name: 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNC(=O)CN(CCN(C(=O)O)C(=O)O)CC(=O)O)c2c1
• InChI: InChI=1S/C30H38ClN5O8/c1-44-21-9-11-24-23(17-21)28(22-10-8-20(31)16-25(22)34-24)33-13-7-5-3-2-4-6-12-32-26(37)18-35(19-27(38)39)14-15-36(29(40)41)30(42)43/h8-11,16-17H,2-7,12-15,18-19H2,1H3,(H,32,37)(H,33,34)(H,38,39)(H,40,41)(H,42,43)
• InChIKey: ZUDRZQXUBUDTFN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 181.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.11
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid (CID 11157943) is 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNC(=O)CN(CCN(C(=O)O)C(=O)O)CC(=O)O)c2c1.

What is the InChIKey of 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid?

The InChIKey is ZUDRZQXUBUDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O8/c1-44-21-9-11-24-23(17-21)28(22-10-8-20(31)16-25(22)34-24)33-13-7-5-3-2-4-6-12-32-26(37)18-35(19-27(38)39)14-15-36(29(40)41)30(42)43/h8-11,16-17H,2-7,12-15,18-19H2,1H3,(H,32,37)(H,33,34)(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid?

2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid has a molecular weight of 632.11 g/mol, XLogP of 4.96, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid is sourced from PubChem (CID 11157943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).