tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate

C23H36N2O7 — CID 146674503

IUPACtert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O
InChIInChI=1S/C23H36N2O7/c1-23(2,3)32-20(28)14-17-8-5-4-7-16(13-19(27)24-10-12-26)21(29)25-11-6-9-18(25)15-31-22(17)30/h4-5,16-18,26H,6-15H2,1-3H3,(H,24,27)/b5-4+/t16-,17-,18-/m0/s1
InChIKeyKIUDFUURRUOAMD-KJUCQMERSA-N
MW452.55 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate

tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate (PubChem CID 146674503) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
PubChem CID146674503
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Nametert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O
InChIInChI=1S/C23H36N2O7/c1-23(2,3)32-20(28)14-17-8-5-4-7-16(13-19(27)24-10-12-26)21(29)25-11-6-9-18(25)15-31-22(17)30/h4-5,16-18,26H,6-15H2,1-3H3,(H,24,27)/b5-4+/t16-,17-,18-/m0/s1
InChIKeyKIUDFUURRUOAMD-KJUCQMERSA-N
XLogP1.33
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate (CID 146674503) is tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O.
What is the InChIKey of tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate?
The InChIKey is KIUDFUURRUOAMD-KJUCQMERSA-N. The full InChI is InChI=1S/C23H36N2O7/c1-23(2,3)32-20(28)14-17-8-5-4-7-16(13-19(27)24-10-12-26)21(29)25-11-6-9-18(25)15-31-22(17)30/h4-5,16-18,26H,6-15H2,1-3H3,(H,24,27)/b5-4+/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate?
tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate has a molecular weight of 452.55 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5E,8S,12S)-3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate is sourced from PubChem (CID 146674503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).