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

C32H51NO6 — CID 58311227

IUPACtert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCCCC(=O)C(=O)[C@@H]1CCCCCCCCC[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/C32H51NO6/c1-7-15-24(34)29(37)21-16-13-11-9-8-10-12-14-17-22(19-26(36)39-31(2,3)4)30(38)33-20-23-27(32(23,5)6)28(33)25(35)18-21/h21-23,27-28H,7-20H2,1-6H3/t21-,22-,23+,27+,28-/m1/s1
InChIKeyGNFJWMRQVGOBNZ-JELZZTTISA-N
MW545.76 g/mol
LogP5.86
Rot. Bonds6

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

tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311227) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311227
Molecular FormulaC32H51NO6
Molecular Weight545.76 g/mol
Exact Mass545.37
IUPAC Nametert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCCCC(=O)C(=O)[C@@H]1CCCCCCCCC[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/C32H51NO6/c1-7-15-24(34)29(37)21-16-13-11-9-8-10-12-14-17-22(19-26(36)39-31(2,3)4)30(38)33-20-23-27(32(23,5)6)28(33)25(35)18-21/h21-23,27-28H,7-20H2,1-6H3/t21-,22-,23+,27+,28-/m1/s1
InChIKeyGNFJWMRQVGOBNZ-JELZZTTISA-N
XLogP5.86
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311227) is tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[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-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is GNFJWMRQVGOBNZ-JELZZTTISA-N. The full InChI is InChI=1S/C32H51NO6/c1-7-15-24(34)29(37)21-16-13-11-9-8-10-12-14-17-22(19-26(36)39-31(2,3)4)30(38)33-20-23-27(32(23,5)6)28(33)25(35)18-21/h21-23,27-28H,7-20H2,1-6H3/t21-,22-,23+,27+,28-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 545.76 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).