4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid

C44H71N11O23 — CID 168511230

About 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid

4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 168511230) has the molecular formula C44H71N11O23 and a molecular weight of 1122.11 g/mol. Its IUPAC name is 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 168511230
• Molecular Formula: C44H71N11O23
• Molecular Weight: 1122.11 g/mol
• Exact Mass: 1121.47
• IUPAC Name: 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid
• SMILES: CC(=O)NC1C(OC2C3COC(O3)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C44H71N11O23/c1-16(37(68)48-12-29(63)64)50-42(73)23(7-6-10-47-41(72)24(13-56)55-40(71)21(45)11-28(61)62)53-27(60)9-8-22(36(46)67)54-38(69)17(2)49-39(70)18(3)75-35-31(52-20(5)59)43-74-15-26(77-43)34(35)78-44-30(51-19(4)58)33(66)32(65)25(14-57)76-44/h16-18,21-26,30-35,43-44,56-57,65-66H,6-15,45H2,1-5H3,(H2,46,67)(H,47,72)(H,48,68)(H,49,70)(H,50,73)(H,51,58)(H,52,59)(H,53,60)(H,54,69)(H,55,71)(H,61,62)(H,63,64)
• InChIKey: YUSLJFRGMGOZGO-UHFFFAOYSA-N
• XLogP: -10.03
• TPSA: 532.68 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.11
LogP ≤ 5	-10.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid (CID 168511230) is 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid is CC(=O)NC1C(OC2C3COC(O3)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)O)C(N)=O)OC(CO)C(O)C1O.

What is the InChIKey of 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The InChIKey is YUSLJFRGMGOZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N11O23/c1-16(37(68)48-12-29(63)64)50-42(73)23(7-6-10-47-41(72)24(13-56)55-40(71)21(45)11-28(61)62)53-27(60)9-8-22(36(46)67)54-38(69)17(2)49-39(70)18(3)75-35-31(52-20(5)59)43-74-15-26(77-43)34(35)78-44-30(51-19(4)58)33(66)32(65)25(14-57)76-44/h16-18,21-26,30-35,43-44,56-57,65-66H,6-15,45H2,1-5H3,(H2,46,67)(H,47,72)(H,48,68)(H,49,70)(H,50,73)(H,51,58)(H,52,59)(H,53,60)(H,54,69)(H,55,71)(H,61,62)(H,63,64).

What are the key properties of 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 1122.11 g/mol, XLogP of -10.03, 31 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[[4-[2-[2-[[4-acetamido-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 168511230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).