tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one

C46H73N3O9 — CID 123364360

IUPACtert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one
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.CC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1
InChIInChI=1S/C32H49NO7.C14H24N2O2/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;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-23,27-28H,6-19H2,1-5H3;11H,6-9H2,1-5H3/t21-,22+,23+,27+,28-;11-/m11/s1
InChIKeyPVSXEOFWCDKVJP-LDBCJMEFSA-N
MW812.10 g/mol
LogP7.09
Rot. Bonds9

About tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one

tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one (PubChem CID 123364360) has the molecular formula C46H73N3O9 and a molecular weight of 812.10 g/mol. Its IUPAC name is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one
PubChem CID123364360
Molecular FormulaC46H73N3O9
Molecular Weight812.10 g/mol
Exact Mass811.53
IUPAC Nametert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one
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.CC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1
InChIInChI=1S/C32H49NO7.C14H24N2O2/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;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-23,27-28H,6-19H2,1-5H3;11H,6-9H2,1-5H3/t21-,22+,23+,27+,28-;11-/m11/s1
InChIKeyPVSXEOFWCDKVJP-LDBCJMEFSA-N
XLogP7.09
TPSA156.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.10
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one 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-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one?
The IUPAC name of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one (CID 123364360) is tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one.
What is the SMILES notation for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one?
The canonical SMILES for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one 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.CC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.
What is the InChIKey of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one?
The InChIKey is PVSXEOFWCDKVJP-LDBCJMEFSA-N. The full InChI is InChI=1S/C32H49NO7.C14H24N2O2/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;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-23,27-28H,6-19H2,1-5H3;11H,6-9H2,1-5H3/t21-,22+,23+,27+,28-;11-/m11/s1.
What are the key properties of tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one?
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one has a molecular weight of 812.10 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidin-2-one is sourced from PubChem (CID 123364360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).