2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid

C37H60N8O19 — CID 168511072

IUPAC2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid
SMILESCC(=O)NC1C(OC2C3COC(O3)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(=O)O)C(=O)O)C(N)=O)OC(CO)C(O)C1O
InChIInChI=1S/C37H60N8O19/c1-14(32(54)45-19(31(39)53)8-9-23(49)44-20(35(58)59)7-5-6-10-40-24(50)11-18(38)34(56)57)41-33(55)15(2)61-30-26(43-17(4)48)36-60-13-22(63-36)29(30)64-37-25(42-16(3)47)28(52)27(51)21(12-46)62-37/h14-15,18-22,25-30,36-37,46,51-52H,5-13,38H2,1-4H3,(H2,39,53)(H,40,50)(H,41,55)(H,42,47)(H,43,48)(H,44,49)(H,45,54)(H,56,57)(H,58,59)
InChIKeyQOHMZHYNGMGRGU-UHFFFAOYSA-N
MW920.92 g/mol
LogP-6.74
Rot. Bonds25

About 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid

2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid (PubChem CID 168511072) has the molecular formula C37H60N8O19 and a molecular weight of 920.92 g/mol. Its IUPAC name is 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid
PubChem CID168511072
Molecular FormulaC37H60N8O19
Molecular Weight920.92 g/mol
Exact Mass920.40
IUPAC Name2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid
SMILESCC(=O)NC1C(OC2C3COC(O3)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(=O)O)C(=O)O)C(N)=O)OC(CO)C(O)C1O
InChIInChI=1S/C37H60N8O19/c1-14(32(54)45-19(31(39)53)8-9-23(49)44-20(35(58)59)7-5-6-10-40-24(50)11-18(38)34(56)57)41-33(55)15(2)61-30-26(43-17(4)48)36-60-13-22(63-36)29(30)64-37-25(42-16(3)47)28(52)27(51)21(12-46)62-37/h14-15,18-22,25-30,36-37,46,51-52H,5-13,38H2,1-4H3,(H2,39,53)(H,40,50)(H,41,55)(H,42,47)(H,43,48)(H,44,49)(H,45,54)(H,56,57)(H,58,59)
InChIKeyQOHMZHYNGMGRGU-UHFFFAOYSA-N
XLogP-6.74
TPSA425.15 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.92
LogP ≤ 5-6.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid?
The IUPAC name of 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid (CID 168511072) is 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid?
The canonical SMILES for 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid is CC(=O)NC1C(OC2C3COC(O3)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(=O)O)C(=O)O)C(N)=O)OC(CO)C(O)C1O.
What is the InChIKey of 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid?
The InChIKey is QOHMZHYNGMGRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N8O19/c1-14(32(54)45-19(31(39)53)8-9-23(49)44-20(35(58)59)7-5-6-10-40-24(50)11-18(38)34(56)57)41-33(55)15(2)61-30-26(43-17(4)48)36-60-13-22(63-36)29(30)64-37-25(42-16(3)47)28(52)27(51)21(12-46)62-37/h14-15,18-22,25-30,36-37,46,51-52H,5-13,38H2,1-4H3,(H2,39,53)(H,40,50)(H,41,55)(H,42,47)(H,43,48)(H,44,49)(H,45,54)(H,56,57)(H,58,59).
What are the key properties of 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid?
2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid has a molecular weight of 920.92 g/mol, XLogP of -6.74, 25 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]-5-amino-5-oxopentanoyl]amino]-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid is sourced from PubChem (CID 168511072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).