6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid

C36H59N7O21 — CID 168511253

About 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid

6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid (PubChem CID 168511253) has the molecular formula C36H59N7O21 and a molecular weight of 925.90 g/mol. Its IUPAC name is 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid
• PubChem CID: 168511253
• Molecular Formula: C36H59N7O21
• Molecular Weight: 925.90 g/mol
• Exact Mass: 925.38
• IUPAC Name: 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid
• SMILES: CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C36H59N7O21/c1-13(30(53)43-19(34(58)59)8-9-22(48)42-18(32(55)38-10-23(49)50)7-5-6-17(37)33(56)57)39-31(54)14(2)61-29-25(41-16(4)47)35(60)62-21(12-45)28(29)64-36-24(40-15(3)46)27(52)26(51)20(11-44)63-36/h13-14,17-21,24-29,35-36,44-45,51-52,60H,5-12,37H2,1-4H3,(H,38,55)(H,39,54)(H,40,46)(H,41,47)(H,42,48)(H,43,53)(H,49,50)(H,56,57)(H,58,59)
• InChIKey: ZSWSQSFOQLWGKZ-UHFFFAOYSA-N
• XLogP: -7.57
• TPSA: 450.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.90
LogP ≤ 5	-7.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid?

The IUPAC name of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid (CID 168511253) is 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid.

What is the SMILES notation for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid?

The canonical SMILES for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid is CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O)OC(CO)C(O)C1O.

What is the InChIKey of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid?

The InChIKey is ZSWSQSFOQLWGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N7O21/c1-13(30(53)43-19(34(58)59)8-9-22(48)42-18(32(55)38-10-23(49)50)7-5-6-17(37)33(56)57)39-31(54)14(2)61-29-25(41-16(4)47)35(60)62-21(12-45)28(29)64-36-24(40-15(3)46)27(52)26(51)20(11-44)63-36/h13-14,17-21,24-29,35-36,44-45,51-52,60H,5-12,37H2,1-4H3,(H,38,55)(H,39,54)(H,40,46)(H,41,47)(H,42,48)(H,43,53)(H,49,50)(H,56,57)(H,58,59).

What are the key properties of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid?

6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid has a molecular weight of 925.90 g/mol, XLogP of -7.57, 25 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid is sourced from PubChem (CID 168511253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).