[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

C19H27N3O7 — CID 11560571

IUPAC[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESCCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27N3O7/c1-2-3-5-10-14(24)21-15-17(26)16(25)13(11-23)28-18(15)22-29-19(27)20-12-8-6-4-7-9-12/h4,6-9,13,15-17,23,25-26H,2-3,5,10-11H2,1H3,(H,20,27)(H,21,24)/b22-18-/t13-,15-,16-,17-/m1/s1
InChIKeyVIUUSOMOWDCFGS-GQLDKMOOSA-N
MW409.44 g/mol
LogP0.73
Rot. Bonds8

About [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate (PubChem CID 11560571) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
PubChem CID11560571
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESCCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27N3O7/c1-2-3-5-10-14(24)21-15-17(26)16(25)13(11-23)28-18(15)22-29-19(27)20-12-8-6-4-7-9-12/h4,6-9,13,15-17,23,25-26H,2-3,5,10-11H2,1H3,(H,20,27)(H,21,24)/b22-18-/t13-,15-,16-,17-/m1/s1
InChIKeyVIUUSOMOWDCFGS-GQLDKMOOSA-N
XLogP0.73
TPSA149.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The IUPAC name of [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate (CID 11560571) is [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The canonical SMILES for [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate is CCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The InChIKey is VIUUSOMOWDCFGS-GQLDKMOOSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-2-3-5-10-14(24)21-15-17(26)16(25)13(11-23)28-18(15)22-29-19(27)20-12-8-6-4-7-9-12/h4,6-9,13,15-17,23,25-26H,2-3,5,10-11H2,1H3,(H,20,27)(H,21,24)/b22-18-/t13-,15-,16-,17-/m1/s1.
What are the key properties of [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
[(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate has a molecular weight of 409.44 g/mol, XLogP of 0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R,4R,5S,6R)-3-(hexanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 11560571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).