methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate

C26H28N4O8 — CID 46244694

About methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate

methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 46244694) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate
• PubChem CID: 46244694
• Molecular Formula: C26H28N4O8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.19
• IUPAC Name: methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC(=O)OC)cccc1C2=O
• InChI: InChI=1S/C26H28N4O8/c1-29(13-21(33)37-3)11-19(31)27-17-9-5-7-15-23(17)26(36)24-16(25(15)35)8-6-10-18(24)28-20(32)12-30(2)14-22(34)38-4/h5-10H,11-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: UABYHINUAQCLKX-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate (CID 46244694) is methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate is COC(=O)CN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC(=O)OC)cccc1C2=O.

What is the InChIKey of methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate?

The InChIKey is UABYHINUAQCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8/c1-29(13-21(33)37-3)11-19(31)27-17-9-5-7-15-23(17)26(36)24-16(25(15)35)8-6-10-18(24)28-20(32)12-30(2)14-22(34)38-4/h5-10H,11-14H2,1-4H3,(H,27,31)(H,28,32).

What are the key properties of methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate?

methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 524.53 g/mol, XLogP of 0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[8-[[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 46244694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).