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-[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]hexanoyl]amino]propanoic acid

C80H134N20O39 — CID 168510912

About 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-[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]hexanoyl]amino]propanoic acid

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-[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]hexanoyl]amino]propanoic acid (PubChem CID 168510912) has the molecular formula C80H134N20O39 and a molecular weight of 2000.05 g/mol. Its IUPAC name is 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-[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]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 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-[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]hexanoyl]amino]propanoic acid
• PubChem CID: 168510912
• Molecular Formula: C80H134N20O39
• Molecular Weight: 2000.05 g/mol
• Exact Mass: 1998.91
• IUPAC Name: 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-[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]hexanoyl]amino]propanoic 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(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)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(N)=O)C(N)=O)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C80H134N20O39/c1-29(88-72(124)33(5)132-63-55(94-37(9)107)77(130)134-47(27-103)61(63)138-79-53(92-35(7)105)59(115)57(113)45(25-101)136-79)69(121)98-40(66(83)118)17-19-49(109)96-42(15-11-13-21-86-51(111)23-39(81)65(82)117)74(126)90-31(3)71(123)100-44(68(85)120)24-52(112)87-22-14-12-16-43(75(127)91-32(4)76(128)129)97-50(110)20-18-41(67(84)119)99-70(122)30(2)89-73(125)34(6)133-64-56(95-38(10)108)78(131)135-48(28-104)62(64)139-80-54(93-36(8)106)60(116)58(114)46(26-102)137-80/h29-34,39-48,53-64,77-80,101-104,113-116,130-131H,11-28,81H2,1-10H3,(H2,82,117)(H2,83,118)(H2,84,119)(H2,85,120)(H,86,111)(H,87,112)(H,88,124)(H,89,125)(H,90,126)(H,91,127)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H,98,121)(H,99,122)(H,100,123)(H,128,129)
• InChIKey: IZMGRHCBPLDFCT-UHFFFAOYSA-N
• XLogP: -17.67
• TPSA: 948.32 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	2000.05
LogP ≤ 5	-17.67
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-[[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-[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]hexanoyl]amino]propanoic acid?

The IUPAC name of 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-[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]hexanoyl]amino]propanoic acid (CID 168510912) is 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-[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]hexanoyl]amino]propanoic acid.

What is the SMILES notation for 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-[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]hexanoyl]amino]propanoic acid?

The canonical SMILES for 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-[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]hexanoyl]amino]propanoic 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(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)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(N)=O)C(N)=O)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O.

What is the InChIKey of 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-[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]hexanoyl]amino]propanoic acid?

The InChIKey is IZMGRHCBPLDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H134N20O39/c1-29(88-72(124)33(5)132-63-55(94-37(9)107)77(130)134-47(27-103)61(63)138-79-53(92-35(7)105)59(115)57(113)45(25-101)136-79)69(121)98-40(66(83)118)17-19-49(109)96-42(15-11-13-21-86-51(111)23-39(81)65(82)117)74(126)90-31(3)71(123)100-44(68(85)120)24-52(112)87-22-14-12-16-43(75(127)91-32(4)76(128)129)97-50(110)20-18-41(67(84)119)99-70(122)30(2)89-73(125)34(6)133-64-56(95-38(10)108)78(131)135-48(28-104)62(64)139-80-54(93-36(8)106)60(116)58(114)46(26-102)137-80/h29-34,39-48,53-64,77-80,101-104,113-116,130-131H,11-28,81H2,1-10H3,(H2,82,117)(H2,83,118)(H2,84,119)(H2,85,120)(H,86,111)(H,87,112)(H,88,124)(H,89,125)(H,90,126)(H,91,127)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H,98,121)(H,99,122)(H,100,123)(H,128,129).

What are the key properties of 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-[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]hexanoyl]amino]propanoic acid?

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-[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]hexanoyl]amino]propanoic acid has a molecular weight of 2000.05 g/mol, XLogP of -17.67, 57 rotatable bonds, 31 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[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]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 168510912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).