2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C80H133N19O40 — CID 168511234

About 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168511234) has the molecular formula C80H133N19O40 and a molecular weight of 2001.04 g/mol. Its IUPAC name is 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 168511234
• Molecular Formula: C80H133N19O40
• Molecular Weight: 2001.04 g/mol
• Exact Mass: 1999.90
• IUPAC Name: 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic 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(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC2C(NC(C)=O)C(O)OC(CO)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C80H133N19O40/c1-29(87-71(122)33(5)132-63-55(93-37(9)106)77(130)134-47(27-102)61(63)138-79-53(91-35(7)104)59(114)57(112)45(25-100)136-79)68(119)97-40(66(83)117)17-19-49(108)95-41(15-11-13-21-85-51(110)23-39(81)65(82)116)73(124)89-31(3)70(121)99-44(67(84)118)24-52(111)86-22-14-12-16-42(74(125)90-32(4)75(126)127)96-50(109)20-18-43(76(128)129)98-69(120)30(2)88-72(123)34(6)133-64-56(94-38(10)107)78(131)135-48(28-103)62(64)139-80-54(92-36(8)105)60(115)58(113)46(26-101)137-80/h29-34,39-48,53-64,77-80,100-103,112-115,130-131H,11-28,81H2,1-10H3,(H2,82,116)(H2,83,117)(H2,84,118)(H,85,110)(H,86,111)(H,87,122)(H,88,123)(H,89,124)(H,90,125)(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,119)(H,98,120)(H,99,121)(H,126,127)(H,128,129)
• InChIKey: YXDPUMIPTRKSJR-UHFFFAOYSA-N
• XLogP: -17.07
• TPSA: 942.53 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 39
• Rotatable Bonds: 57
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.04
LogP ≤ 5	-17.07
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 168511234) is 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic 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(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC2C(NC(C)=O)C(O)OC(CO)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)C(N)=O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YXDPUMIPTRKSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H133N19O40/c1-29(87-71(122)33(5)132-63-55(93-37(9)106)77(130)134-47(27-102)61(63)138-79-53(91-35(7)104)59(114)57(112)45(25-100)136-79)68(119)97-40(66(83)117)17-19-49(108)95-41(15-11-13-21-85-51(110)23-39(81)65(82)116)73(124)89-31(3)70(121)99-44(67(84)118)24-52(111)86-22-14-12-16-42(74(125)90-32(4)75(126)127)96-50(109)20-18-43(76(128)129)98-69(120)30(2)88-72(123)34(6)133-64-56(94-38(10)107)78(131)135-48(28-103)62(64)139-80-54(92-36(8)105)60(115)58(113)46(26-101)137-80/h29-34,39-48,53-64,77-80,100-103,112-115,130-131H,11-28,81H2,1-10H3,(H2,82,116)(H2,83,117)(H2,84,118)(H,85,110)(H,86,111)(H,87,122)(H,88,123)(H,89,124)(H,90,125)(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,119)(H,98,120)(H,99,121)(H,126,127)(H,128,129).

What are the key properties of 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2001.04 g/mol, XLogP of -17.07, 57 rotatable bonds, 31 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-5-[[6-[[3-[2-[[2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168511234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).