tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate

C90H134N18O45 — CID 123762757

About tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate

tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate (PubChem CID 123762757) has the molecular formula C90H134N18O45 and a molecular weight of 2188.14 g/mol. Its IUPAC name is tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate
• PubChem CID: 123762757
• Molecular Formula: C90H134N18O45
• Molecular Weight: 2188.14 g/mol
• Exact Mass: 2186.88
• IUPAC Name: tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate
• SMILES: COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNN(CC(=O)CCC(=O)N(CC=O)CC(=O)OC)C(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN
• InChI: InChI=1S/C30H44N6O15.3C20H30N4O10/c1-49-28(46)18-33(10-12-37)24(42)8-5-22(40)15-32-36(16-23(41)6-9-25(43)34(11-13-38)19-29(47)50-2)27(45)17-35(20-30(48)51-3)26(44)7-4-21(39)14-31;3*1-33-19(31)12-23(7-8-25)17(29)6-4-15(27)10-22-16(28)11-24(13-20(32)34-2)18(30)5-3-14(26)9-21/h12-13,32H,4-11,14-20,31H2,1-3H3;3*8H,3-7,9-13,21H2,1-2H3,(H,22,28)
• InChIKey: ASNFYEJDSJDOFL-UHFFFAOYSA-N
• XLogP: -13.39
• TPSA: 882.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 50
• Rotatable Bonds: 78
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.14
LogP ≤ 5	-13.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate?

The IUPAC name of tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate (CID 123762757) is tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate.

What is the SMILES notation for tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate?

The canonical SMILES for tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate is COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.COC(=O)CN(CC=O)C(=O)CCC(=O)CNN(CC(=O)CCC(=O)N(CC=O)CC(=O)OC)C(=O)CN(CC(=O)OC)C(=O)CCC(=O)CN.

What is the InChIKey of tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate?

The InChIKey is ASNFYEJDSJDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O15.3C20H30N4O10/c1-49-28(46)18-33(10-12-37)24(42)8-5-22(40)15-32-36(16-23(41)6-9-25(43)34(11-13-38)19-29(47)50-2)27(45)17-35(20-30(48)51-3)26(44)7-4-21(39)14-31;3*1-33-19(31)12-23(7-8-25)17(29)6-4-15(27)10-22-16(28)11-24(13-20(32)34-2)18(30)5-3-14(26)9-21/h12-13,32H,4-11,14-20,31H2,1-3H3;3*8H,3-7,9-13,21H2,1-2H3,(H,22,28).

What are the key properties of tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate?

tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate has a molecular weight of 2188.14 g/mol, XLogP of -13.39, 78 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate is sourced from PubChem (CID 123762757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).