[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate

C31H49NO5 — CID 58311092

IUPAC[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate
SMILESCC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C31H49NO5/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36/h20,22-24,27-29H,5-19H2,1-4H3/t20-,23+,24-,27-,28+,29?/m0/s1
InChIKeyPQUAPIHWVYFWKE-APLCJCKDSA-N
MW515.74 g/mol
LogP5.90
Rot. Bonds6

About [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate

[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate (PubChem CID 58311092) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate.

Molecular Properties

Compound Name[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate
PubChem CID58311092
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate
SMILESCC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C31H49NO5/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36/h20,22-24,27-29H,5-19H2,1-4H3/t20-,23+,24-,27-,28+,29?/m0/s1
InChIKeyPQUAPIHWVYFWKE-APLCJCKDSA-N
XLogP5.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate?
The IUPAC name of [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate (CID 58311092) is [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate.
What is the SMILES notation for [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate?
The canonical SMILES for [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate is CC(=O)OC(C(=O)CCC1CC1)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate?
The InChIKey is PQUAPIHWVYFWKE-APLCJCKDSA-N. The full InChI is InChI=1S/C31H49NO5/c1-20-12-10-8-6-5-7-9-11-13-23(29(37-21(2)33)25(34)17-16-22-14-15-22)18-26(35)28-27-24(31(27,3)4)19-32(28)30(20)36/h20,22-24,27-29H,5-19H2,1-4H3/t20-,23+,24-,27-,28+,29?/m0/s1.
What are the key properties of [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate?
[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate has a molecular weight of 515.74 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate is sourced from PubChem (CID 58311092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).