(5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate

C102H139N11O45 — CID 167625367

About (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate

(5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate (PubChem CID 167625367) has the molecular formula C102H139N11O45 and a molecular weight of 2239.27 g/mol. Its IUPAC name is (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate.

Molecular Properties

• Compound Name: (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate
• PubChem CID: 167625367
• Molecular Formula: C102H139N11O45
• Molecular Weight: 2239.27 g/mol
• Exact Mass: 2237.89
• IUPAC Name: (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate
• SMILES: CC#N.CC(=O)NC1C(CC(=O)CCCC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(CC(=O)CCCC(=O)ON2C(=O)CCC2=O)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(CC(=O)ON2C(=O)CCC2=O)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(N)OC(COC(C)=O)C(OC(C)=O)C1C.NCCC(=O)OCc1ccccc1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C26H35NO9.C23H32N2O11.C19H26N2O10.C13H22N2O6.C10H13NO2.C9H8N2O7.C2H3N/c1-16-25(27-17(2)28)22(36-23(15-33-18(3)29)26(16)35-19(4)30)13-21(31)11-8-12-24(32)34-14-20-9-6-5-7-10-20;1-12-22(24-13(2)26)17(35-18(11-33-14(3)27)23(12)34-15(4)28)10-16(29)6-5-7-21(32)36-25-19(30)8-9-20(25)31;1-9-18(20-10(2)22)13(7-17(27)31-21-15(25)5-6-16(21)26)30-14(8-28-11(3)23)19(9)29-12(4)24;1-6-11(15-7(2)16)13(14)21-10(5-19-8(3)17)12(6)20-9(4)18;11-7-6-10(12)13-8-9-4-2-1-3-5-9;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-2-3/h5-7,9-10,16,22-23,25-26H,8,11-15H2,1-4H3,(H,27,28);12,17-18,22-23H,5-11H2,1-4H3,(H,24,26);9,13-14,18-19H,5-8H2,1-4H3,(H,20,22);6,10-13H,5,14H2,1-4H3,(H,15,16);1-5H,6-8,11H2;1-4H2;1H3
• InChIKey: NAHZAJCVYHQADD-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 763.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 40
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.27
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate?

The IUPAC name of (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate (CID 167625367) is (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate.

What is the SMILES notation for (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate?

The canonical SMILES for (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate is CC#N.CC(=O)NC1C(CC(=O)CCCC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(CC(=O)CCCC(=O)ON2C(=O)CCC2=O)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(CC(=O)ON2C(=O)CCC2=O)OC(COC(C)=O)C(OC(C)=O)C1C.CC(=O)NC1C(N)OC(COC(C)=O)C(OC(C)=O)C1C.NCCC(=O)OCc1ccccc1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate?

The InChIKey is NAHZAJCVYHQADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO9.C23H32N2O11.C19H26N2O10.C13H22N2O6.C10H13NO2.C9H8N2O7.C2H3N/c1-16-25(27-17(2)28)22(36-23(15-33-18(3)29)26(16)35-19(4)30)13-21(31)11-8-12-24(32)34-14-20-9-6-5-7-10-20;1-12-22(24-13(2)26)17(35-18(11-33-14(3)27)23(12)34-15(4)28)10-16(29)6-5-7-21(32)36-25-19(30)8-9-20(25)31;1-9-18(20-10(2)22)13(7-17(27)31-21-15(25)5-6-16(21)26)30-14(8-28-11(3)23)19(9)29-12(4)24;1-6-11(15-7(2)16)13(14)21-10(5-19-8(3)17)12(6)20-9(4)18;11-7-6-10(12)13-8-9-4-2-1-3-5-9;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-2-3/h5-7,9-10,16,22-23,25-26H,8,11-15H2,1-4H3,(H,27,28);12,17-18,22-23H,5-11H2,1-4H3,(H,24,26);9,13-14,18-19H,5-8H2,1-4H3,(H,20,22);6,10-13H,5,14H2,1-4H3,(H,15,16);1-5H,6-8,11H2;1-4H2;1H3.

What are the key properties of (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate?

(5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate has a molecular weight of 2239.27 g/mol, XLogP of 1.96, 40 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate is sourced from PubChem (CID 167625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).