6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid

C56H93N9O33 — CID 168511033

About 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid

6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid (PubChem CID 168511033) has the molecular formula C56H93N9O33 and a molecular weight of 1420.39 g/mol. Its IUPAC name is 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid
• PubChem CID: 168511033
• Molecular Formula: C56H93N9O33
• Molecular Weight: 1420.39 g/mol
• Exact Mass: 1419.59
• IUPAC Name: 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid
• SMILES: CC(=O)NC(CO)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(OC(C)C(=O)O)C2NC(C)=O)C(O)C1NC(C)=O)C(O)CO
• InChI: InChI=1S/C56H93N9O33/c1-19(47(80)65-29(53(89)90)12-13-35(76)64-28(11-9-10-27(57)52(87)88)49(82)59-20(2)50(83)84)58-48(81)21(3)91-42(30(14-66)60-23(5)71)43(31(75)15-67)96-55-37(62-25(7)73)41(79)44(33(17-69)94-55)97-56-38(63-26(8)74)46(92-22(4)51(85)86)45(34(18-70)95-56)98-54-36(61-24(6)72)40(78)39(77)32(16-68)93-54/h19-22,27-34,36-46,54-56,66-70,75,77-79H,9-18,57H2,1-8H3,(H,58,81)(H,59,82)(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,64,76)(H,65,80)(H,83,84)(H,85,86)(H,87,88)(H,89,90)
• InChIKey: OYAWYQINHWGNPP-UHFFFAOYSA-N
• XLogP: -11.12
• TPSA: 663.93 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.39
LogP ≤ 5	-11.12
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The IUPAC name of 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid (CID 168511033) is 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid.

What is the SMILES notation for 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The canonical SMILES for 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid is CC(=O)NC(CO)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(OC(C)C(=O)O)C2NC(C)=O)C(O)C1NC(C)=O)C(O)CO.

What is the InChIKey of 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The InChIKey is OYAWYQINHWGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H93N9O33/c1-19(47(80)65-29(53(89)90)12-13-35(76)64-28(11-9-10-27(57)52(87)88)49(82)59-20(2)50(83)84)58-48(81)21(3)91-42(30(14-66)60-23(5)71)43(31(75)15-67)96-55-37(62-25(7)73)41(79)44(33(17-69)94-55)97-56-38(63-26(8)74)46(92-22(4)51(85)86)45(34(18-70)95-56)98-54-36(61-24(6)72)40(78)39(77)32(16-68)93-54/h19-22,27-34,36-46,54-56,66-70,75,77-79H,9-18,57H2,1-8H3,(H,58,81)(H,59,82)(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,64,76)(H,65,80)(H,83,84)(H,85,86)(H,87,88)(H,89,90).

What are the key properties of 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid has a molecular weight of 1420.39 g/mol, XLogP of -11.12, 40 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid is sourced from PubChem (CID 168511033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).