tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C32H49NO7 — CID 58311094

IUPACtert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C32H49NO7/c1-7-8-15-24(34)29(37)21-14-12-10-9-11-13-16-39-20-22(18-26(36)40-31(2,3)4)30(38)33-19-23-27(32(23,5)6)28(33)25(35)17-21/h7,21-23,27-28H,1,8-20H2,2-6H3/t21-,22+,23+,27+,28-/m1/s1
InChIKeyASFXFCBTVFRVNK-GQBRKJBISA-N
MW559.74 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311094) has the molecular formula C32H49NO7 and a molecular weight of 559.74 g/mol. Its IUPAC name is tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311094
Molecular FormulaC32H49NO7
Molecular Weight559.74 g/mol
Exact Mass559.35
IUPAC Nametert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C32H49NO7/c1-7-8-15-24(34)29(37)21-14-12-10-9-11-13-16-39-20-22(18-26(36)40-31(2,3)4)30(38)33-19-23-27(32(23,5)6)28(33)25(35)17-21/h7,21-23,27-28H,1,8-20H2,2-6H3/t21-,22+,23+,27+,28-/m1/s1
InChIKeyASFXFCBTVFRVNK-GQBRKJBISA-N
XLogP4.87
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311094) is tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is ASFXFCBTVFRVNK-GQBRKJBISA-N. The full InChI is InChI=1S/C32H49NO7/c1-7-8-15-24(34)29(37)21-14-12-10-9-11-13-16-39-20-22(18-26(36)40-31(2,3)4)30(38)33-19-23-27(32(23,5)6)28(33)25(35)17-21/h7,21-23,27-28H,1,8-20H2,2-6H3/t21-,22+,23+,27+,28-/m1/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 559.74 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).