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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid

C86H143N23O42 — CID 168510838

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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 168510838) has the molecular formula C86H143N23O42 and a molecular weight of 2171.21 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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 168510838
• Molecular Formula: C86H143N23O42
• Molecular Weight: 2171.21 g/mol
• Exact Mass: 2169.98
• 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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CN)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(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C86H143N23O42/c1-34(100-80(138)46(15-11-13-21-90-55(121)24-92-54(120)23-87)106-52(118)19-17-44(73(88)131)108-76(134)35(2)98-78(136)38(5)144-71-63(104-42(9)116)83(142)146-50(32-112)69(71)150-85-61(102-40(7)114)67(129)65(127)48(30-110)148-85)75(133)97-29-60(126)96-28-59(125)95-27-58(124)94-26-57(123)93-25-56(122)91-22-14-12-16-47(81(139)101-37(4)82(140)141)107-53(119)20-18-45(74(89)132)109-77(135)36(3)99-79(137)39(6)145-72-64(105-43(10)117)84(143)147-51(33-113)70(72)151-86-62(103-41(8)115)68(130)66(128)49(31-111)149-86/h34-39,44-51,61-72,83-86,110-113,127-130,142-143H,11-33,87H2,1-10H3,(H2,88,131)(H2,89,132)(H,90,121)(H,91,122)(H,92,120)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,133)(H,98,136)(H,99,137)(H,100,138)(H,101,139)(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,134)(H,109,135)(H,140,141)
• InChIKey: FPCZUZFTMWYVAB-UHFFFAOYSA-N
• XLogP: -20.58
• TPSA: 1007.64 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 42
• Rotatable Bonds: 63
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.21
LogP ≤ 5	-20.58
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	42

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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid (CID 168510838) 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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CN)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(=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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is FPCZUZFTMWYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H143N23O42/c1-34(100-80(138)46(15-11-13-21-90-55(121)24-92-54(120)23-87)106-52(118)19-17-44(73(88)131)108-76(134)35(2)98-78(136)38(5)144-71-63(104-42(9)116)83(142)146-50(32-112)69(71)150-85-61(102-40(7)114)67(129)65(127)48(30-110)148-85)75(133)97-29-60(126)96-28-59(125)95-27-58(124)94-26-57(123)93-25-56(122)91-22-14-12-16-47(81(139)101-37(4)82(140)141)107-53(119)20-18-45(74(89)132)109-77(135)36(3)99-79(137)39(6)145-72-64(105-43(10)117)84(143)147-51(33-113)70(72)151-86-62(103-41(8)115)68(130)66(128)49(31-111)149-86/h34-39,44-51,61-72,83-86,110-113,127-130,142-143H,11-33,87H2,1-10H3,(H2,88,131)(H2,89,132)(H,90,121)(H,91,122)(H,92,120)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,133)(H,98,136)(H,99,137)(H,100,138)(H,101,139)(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,134)(H,109,135)(H,140,141).

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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 2171.21 g/mol, XLogP of -20.58, 63 rotatable bonds, 34 hydrogen bond donors, and 42 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-[[2-[[2-[[2-[[2-[[2-[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-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 168510838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).