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

C32H51NO7 — CID 58311357

IUPACtert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C(O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C32H51NO7/c1-31(2,3)40-26(36)17-22-19-39-14-10-8-6-7-9-11-21(29(37)25(35)15-20-12-13-20)16-24(34)28-27-23(32(27,4)5)18-33(28)30(22)38/h20-23,27-29,37H,6-19H2,1-5H3/t21-,22+,23+,27+,28-,29?/m1/s1
InChIKeyDMVGDUPEBHFFFH-DBQMOVJTSA-N
MW561.76 g/mol
LogP4.49
Rot. Bonds6

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

tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311357) has the molecular formula C32H51NO7 and a molecular weight of 561.76 g/mol. Its IUPAC name is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311357
Molecular FormulaC32H51NO7
Molecular Weight561.76 g/mol
Exact Mass561.37
IUPAC Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C(O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C32H51NO7/c1-31(2,3)40-26(36)17-22-19-39-14-10-8-6-7-9-11-21(29(37)25(35)15-20-12-13-20)16-24(34)28-27-23(32(27,4)5)18-33(28)30(22)38/h20-23,27-29,37H,6-19H2,1-5H3/t21-,22+,23+,27+,28-,29?/m1/s1
InChIKeyDMVGDUPEBHFFFH-DBQMOVJTSA-N
XLogP4.49
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-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-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-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)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311357) is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-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)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-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)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1COCCCCCCC[C@@H](C(O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is DMVGDUPEBHFFFH-DBQMOVJTSA-N. The full InChI is InChI=1S/C32H51NO7/c1-31(2,3)40-26(36)17-22-19-39-14-10-8-6-7-9-11-21(29(37)25(35)15-20-12-13-20)16-24(34)28-27-23(32(27,4)5)18-33(28)30(22)38/h20-23,27-29,37H,6-19H2,1-5H3/t21-,22+,23+,27+,28-,29?/m1/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 561.76 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 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)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).