3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C28H42N4O14 — CID 78113368

IUPAC3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)NC1C(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C28H42N4O14/c1-13(33)29-20-17(30-24(31-25(39)45-27(5,6)7)32-26(40)46-28(8,9)10)11-18(23(37)38)44-22(20)21(43-16(4)36)19(42-15(3)35)12-41-14(2)34/h11,17,19-22H,12H2,1-10H3,(H,29,33)(H,37,38)(H2,30,31,32,39,40)
InChIKeyVUKXJTXBHCASGJ-UHFFFAOYSA-N
MW658.66 g/mol
LogP1.06
Rot. Bonds9

About 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 78113368) has the molecular formula C28H42N4O14 and a molecular weight of 658.66 g/mol. Its IUPAC name is 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID78113368
Molecular FormulaC28H42N4O14
Molecular Weight658.66 g/mol
Exact Mass658.27
IUPAC Name3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)NC1C(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C28H42N4O14/c1-13(33)29-20-17(30-24(31-25(39)45-27(5,6)7)32-26(40)46-28(8,9)10)11-18(23(37)38)44-22(20)21(43-16(4)36)19(42-15(3)35)12-41-14(2)34/h11,17,19-22H,12H2,1-10H3,(H,29,33)(H,37,38)(H2,30,31,32,39,40)
InChIKeyVUKXJTXBHCASGJ-UHFFFAOYSA-N
XLogP1.06
TPSA243.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 78113368) is 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)NC1C(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is VUKXJTXBHCASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O14/c1-13(33)29-20-17(30-24(31-25(39)45-27(5,6)7)32-26(40)46-28(8,9)10)11-18(23(37)38)44-22(20)21(43-16(4)36)19(42-15(3)35)12-41-14(2)34/h11,17,19-22H,12H2,1-10H3,(H,29,33)(H,37,38)(H2,30,31,32,39,40).
What are the key properties of 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 658.66 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 78113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).