7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid

C73H118N14O40 — CID 168511138

About 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid

7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid (PubChem CID 168511138) has the molecular formula C73H118N14O40 and a molecular weight of 1831.80 g/mol. Its IUPAC name is 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid
• PubChem CID: 168511138
• Molecular Formula: C73H118N14O40
• Molecular Weight: 1831.80 g/mol
• Exact Mass: 1830.76
• IUPAC Name: 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-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)NC(CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C2OCC(O2)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO
• InChI: InChI=1S/C73H118N14O40/c1-26(76-63(108)29(4)121-56(41(21-88)79-31(6)92)57(42(96)22-89)126-72-49(80-32(7)93)54(103)52(101)43(23-90)123-72)60(105)87-40(70(118)119)17-19-47(98)84-37(13-10-12-35(74)67(112)113)66(111)78-28(3)62(107)85-38(68(114)115)15-11-14-36(65(110)75-20-48(99)100)83-46(97)18-16-39(69(116)117)86-61(106)27(2)77-64(109)30(5)122-59-51(82-34(9)95)71-120-25-45(125-71)58(59)127-73-50(81-33(8)94)55(104)53(102)44(24-91)124-73/h26-30,35-45,49-59,71-73,88-91,96,101-104H,10-25,74H2,1-9H3,(H,75,110)(H,76,108)(H,77,109)(H,78,111)(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H,85,107)(H,86,106)(H,87,105)(H,99,100)(H,112,113)(H,114,115)(H,116,117)(H,118,119)
• InChIKey: UBRIOKGMMGRGEH-UHFFFAOYSA-N
• XLogP: -13.99
• TPSA: 846.73 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 36
• Rotatable Bonds: 54
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.80
LogP ≤ 5	-13.99
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid (CID 168511138) is 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-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)NC(CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C2OCC(O2)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO.

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

The InChIKey is UBRIOKGMMGRGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H118N14O40/c1-26(76-63(108)29(4)121-56(41(21-88)79-31(6)92)57(42(96)22-89)126-72-49(80-32(7)93)54(103)52(101)43(23-90)123-72)60(105)87-40(70(118)119)17-19-47(98)84-37(13-10-12-35(74)67(112)113)66(111)78-28(3)62(107)85-38(68(114)115)15-11-14-36(65(110)75-20-48(99)100)83-46(97)18-16-39(69(116)117)86-61(106)27(2)77-64(109)30(5)122-59-51(82-34(9)95)71-120-25-45(125-71)58(59)127-73-50(81-33(8)94)55(104)53(102)44(24-91)124-73/h26-30,35-45,49-59,71-73,88-91,96,101-104H,10-25,74H2,1-9H3,(H,75,110)(H,76,108)(H,77,109)(H,78,111)(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H,85,107)(H,86,106)(H,87,105)(H,99,100)(H,112,113)(H,114,115)(H,116,117)(H,118,119).

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

7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid has a molecular weight of 1831.80 g/mol, XLogP of -13.99, 54 rotatable bonds, 28 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[[5-[[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]-4-carboxybutanoyl]amino]-1-carboxy-6-(carboxymethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-6-[[4-[2-[2-[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6-trihydroxyhexan-3-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-oxoheptanoic acid is sourced from PubChem (CID 168511138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).