tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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

C47H75N3O9 — CID 123324332

IUPACtert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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
SMILESCC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C33H51NO7.C14H24N2O2/c1-20-23(18-27(37)41-32(2,3)4)31(39)34-19-24-28(33(24,5)6)29(34)25(35)17-22(12-10-8-7-9-11-15-40-20)30(38)26(36)16-21-13-14-21;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-24,28-29H,7-19H2,1-6H3;11H,6-9H2,1-5H3/t20-,22+,23-,24-,28-,29+;11-/m01/s1
InChIKeySLJRIIXKGFSKAR-FZKXKWLSSA-N
MW826.13 g/mol
LogP7.48
Rot. Bonds9

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 123324332) has the molecular formula C47H75N3O9 and a molecular weight of 826.13 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 CID123324332
Molecular FormulaC47H75N3O9
Molecular Weight826.13 g/mol
Exact Mass825.55
IUPAC Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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
SMILESCC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C33H51NO7.C14H24N2O2/c1-20-23(18-27(37)41-32(2,3)4)31(39)34-19-24-28(33(24,5)6)29(34)25(35)17-22(12-10-8-7-9-11-15-40-20)30(38)26(36)16-21-13-14-21;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-24,28-29H,7-19H2,1-6H3;11H,6-9H2,1-5H3/t20-,22+,23-,24-,28-,29+;11-/m01/s1
InChIKeySLJRIIXKGFSKAR-FZKXKWLSSA-N
XLogP7.48
TPSA156.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.13
LogP ≤ 57.48
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 123324332) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 CC1(C)CCN(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 SLJRIIXKGFSKAR-FZKXKWLSSA-N. The full InChI is InChI=1S/C33H51NO7.C14H24N2O2/c1-20-23(18-27(37)41-32(2,3)4)31(39)34-19-24-28(33(24,5)6)29(34)25(35)17-22(12-10-8-7-9-11-15-40-20)30(38)26(36)16-21-13-14-21;1-13(2,3)11(15-10-17)9-16-7-6-14(4,5)8-12(16)18/h20-24,28-29H,7-19H2,1-6H3;11H,6-9H2,1-5H3/t20-,22+,23-,24-,28-,29+;11-/m01/s1.
What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 826.13 g/mol, XLogP of 7.48, 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,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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 123324332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).