[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate

C28H36N2O4S — CID 59641788

IUPAC[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate
SMILESCCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C28H36N2O4S/c1-2-7-25(31)24(19-35)29-34-27(32)14-17-30-15-12-20(13-16-30)28-22-9-4-3-8-21(22)18-33-26-11-6-5-10-23(26)28/h3-6,8-11,20,24,28-29,35H,2,7,12-19H2,1H3/t24-,28?/m0/s1
InChIKeyUQUITJUBYAFUMU-ZZDYIDRTSA-N
MW496.67 g/mol
LogP4.53
Rot. Bonds10

About [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate

[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate (PubChem CID 59641788) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Name[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate
PubChem CID59641788
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate
SMILESCCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C28H36N2O4S/c1-2-7-25(31)24(19-35)29-34-27(32)14-17-30-15-12-20(13-16-30)28-22-9-4-3-8-21(22)18-33-26-11-6-5-10-23(26)28/h3-6,8-11,20,24,28-29,35H,2,7,12-19H2,1H3/t24-,28?/m0/s1
InChIKeyUQUITJUBYAFUMU-ZZDYIDRTSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate?
The IUPAC name of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate (CID 59641788) is [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate?
The canonical SMILES for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate is CCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C2c3ccccc3COc3ccccc32)CC1.
What is the InChIKey of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate?
The InChIKey is UQUITJUBYAFUMU-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-2-7-25(31)24(19-35)29-34-27(32)14-17-30-15-12-20(13-16-30)28-22-9-4-3-8-21(22)18-33-26-11-6-5-10-23(26)28/h3-6,8-11,20,24,28-29,35H,2,7,12-19H2,1H3/t24-,28?/m0/s1.
What are the key properties of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate?
[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate has a molecular weight of 496.67 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 59641788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).