ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate

C32H40N4O8S2 — CID 4103287

About ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate

ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 4103287) has the molecular formula C32H40N4O8S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 4103287
• Molecular Formula: C32H40N4O8S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.23
• IUPAC Name: ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCOC(=O)C(CCSC)NC(=O)CNc1ccc(NCC(=O)NC(CCSC)C(=O)OCC)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C32H40N4O8S2/c1-5-43-31(41)23(13-15-45-3)35-25(37)17-33-21-11-12-22(28-27(21)29(39)19-9-7-8-10-20(19)30(28)40)34-18-26(38)36-24(14-16-46-4)32(42)44-6-2/h7-12,23-24,33-34H,5-6,13-18H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: CLIHTSSWAQGPGL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 4103287) is ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)CNc1ccc(NCC(=O)NC(CCSC)C(=O)OCC)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is CLIHTSSWAQGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O8S2/c1-5-43-31(41)23(13-15-45-3)35-25(37)17-33-21-11-12-22(28-27(21)29(39)19-9-7-8-10-20(19)30(28)40)34-18-26(38)36-24(14-16-46-4)32(42)44-6-2/h7-12,23-24,33-34H,5-6,13-18H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 672.83 g/mol, XLogP of 2.89, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4103287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).