tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C26H40N2O8S — CID 58212999

IUPACtert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(C)(=O)=O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C26H40N2O8S/c1-25(2,3)36-22(31)12-17-10-8-6-5-7-9-11-18-14-26(18,24(33)27-37(4,34)35)15-21(30)20-13-19(29)16-28(20)23(17)32/h9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33)/b11-9-/t17-,18-,19-,20+,26-/m1/s1
InChIKeyGCFVESKDSFAPQJ-PLCZUIAYSA-N
MW540.68 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 58212999) has the molecular formula C26H40N2O8S and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID58212999
Molecular FormulaC26H40N2O8S
Molecular Weight540.68 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(C)(=O)=O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C26H40N2O8S/c1-25(2,3)36-22(31)12-17-10-8-6-5-7-9-11-18-14-26(18,24(33)27-37(4,34)35)15-21(30)20-13-19(29)16-28(20)23(17)32/h9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33)/b11-9-/t17-,18-,19-,20+,26-/m1/s1
InChIKeyGCFVESKDSFAPQJ-PLCZUIAYSA-N
XLogP1.86
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 58212999) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(C)(=O)=O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is GCFVESKDSFAPQJ-PLCZUIAYSA-N. The full InChI is InChI=1S/C26H40N2O8S/c1-25(2,3)36-22(31)12-17-10-8-6-5-7-9-11-18-14-26(18,24(33)27-37(4,34)35)15-21(30)20-13-19(29)16-28(20)23(17)32/h9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33)/b11-9-/t17-,18-,19-,20+,26-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 540.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-hydroxy-4-(methylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 58212999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).