2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen

C28H46N2O4 — CID 143884011

IUPAC2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen
SMILESCC(C)NC(=O)C[C@H]1C/C=C\CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](C(C)(C)C)NC1=O.[H][H].[H][H]
InChIInChI=1S/C28H42N2O4.2H2/c1-20(2)29-25(31)18-22-15-11-6-7-12-16-23(17-21-13-9-8-10-14-21)27(33)34-19-24(28(3,4)5)30-26(22)32;;/h6,8-11,13-14,20,22-24H,7,12,15-19H2,1-5H3,(H,29,31)(H,30,32);2*1H/b11-6-;;/t22-,23-,24-;;/m1../s1
InChIKeyFYNRGYAXIXYXKW-DMKYVBKCSA-N
MW474.69 g/mol
LogP5.07
Rot. Bonds5

About 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen

2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen (PubChem CID 143884011) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen
PubChem CID143884011
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Name2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen
SMILESCC(C)NC(=O)C[C@H]1C/C=C\CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](C(C)(C)C)NC1=O.[H][H].[H][H]
InChIInChI=1S/C28H42N2O4.2H2/c1-20(2)29-25(31)18-22-15-11-6-7-12-16-23(17-21-13-9-8-10-14-21)27(33)34-19-24(28(3,4)5)30-26(22)32;;/h6,8-11,13-14,20,22-24H,7,12,15-19H2,1-5H3,(H,29,31)(H,30,32);2*1H/b11-6-;;/t22-,23-,24-;;/m1../s1
InChIKeyFYNRGYAXIXYXKW-DMKYVBKCSA-N
XLogP5.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen?
The IUPAC name of 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen (CID 143884011) is 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen.
What is the SMILES notation for 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen?
The canonical SMILES for 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen is CC(C)NC(=O)C[C@H]1C/C=C\CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](C(C)(C)C)NC1=O.[H][H].[H][H].
What is the InChIKey of 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen?
The InChIKey is FYNRGYAXIXYXKW-DMKYVBKCSA-N. The full InChI is InChI=1S/C28H42N2O4.2H2/c1-20(2)29-25(31)18-22-15-11-6-7-12-16-23(17-21-13-9-8-10-14-21)27(33)34-19-24(28(3,4)5)30-26(22)32;;/h6,8-11,13-14,20,22-24H,7,12,15-19H2,1-5H3,(H,29,31)(H,30,32);2*1H/b11-6-;;/t22-,23-,24-;;/m1../s1.
What are the key properties of 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen?
2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen has a molecular weight of 474.69 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,8Z,13R)-13-benzyl-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-propan-2-ylacetamide;molecular hydrogen is sourced from PubChem (CID 143884011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).