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-dimethylpiperidine-2,6-dione

C47H73N3O10 — CID 123375057

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-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(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.C14H22N2O3/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)10(15-9-17)8-16-11(18)6-14(4,5)7-12(16)19/h20-24,28-29H,7-19H2,1-6H3;10H,6-8H2,1-5H3/t20-,22+,23-,24-,28-,29+;10-/m01/s1
InChIKeyZJKZMNQZHBREGU-LFWQRAGOSA-N
MW840.11 g/mol
LogP7.00
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-dimethylpiperidine-2,6-dione

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-dimethylpiperidine-2,6-dione (PubChem CID 123375057) has the molecular formula C47H73N3O10 and a molecular weight of 840.11 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-dimethylpiperidine-2,6-dione.

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-dimethylpiperidine-2,6-dione
PubChem CID123375057
Molecular FormulaC47H73N3O10
Molecular Weight840.11 g/mol
Exact Mass839.53
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-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(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.C14H22N2O3/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)10(15-9-17)8-16-11(18)6-14(4,5)7-12(16)19/h20-24,28-29H,7-19H2,1-6H3;10H,6-8H2,1-5H3/t20-,22+,23-,24-,28-,29+;10-/m01/s1
InChIKeyZJKZMNQZHBREGU-LFWQRAGOSA-N
XLogP7.00
TPSA173.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.11
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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-dimethylpiperidine-2,6-dione with MolForge

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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-dimethylpiperidine-2,6-dione?
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-dimethylpiperidine-2,6-dione (CID 123375057) 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-dimethylpiperidine-2,6-dione.
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-dimethylpiperidine-2,6-dione?
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-dimethylpiperidine-2,6-dione is CC1(C)CC(=O)N(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-dimethylpiperidine-2,6-dione?
The InChIKey is ZJKZMNQZHBREGU-LFWQRAGOSA-N. The full InChI is InChI=1S/C33H51NO7.C14H22N2O3/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)10(15-9-17)8-16-11(18)6-14(4,5)7-12(16)19/h20-24,28-29H,7-19H2,1-6H3;10H,6-8H2,1-5H3/t20-,22+,23-,24-,28-,29+;10-/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-dimethylpiperidine-2,6-dione?
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-dimethylpiperidine-2,6-dione has a molecular weight of 840.11 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 123375057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).