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

C33H51NO7 — CID 58311236

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
SMILESC[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/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/h20-24,28-29H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+/m0/s1
InChIKeyGHKAWLGROYCNLW-SFWLMBQRSA-N
MW573.77 g/mol
LogP5.09
Rot. Bonds6

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

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 (PubChem CID 58311236) has the molecular formula C33H51NO7 and a molecular weight of 573.77 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.

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
PubChem CID58311236
Molecular FormulaC33H51NO7
Molecular Weight573.77 g/mol
Exact Mass573.37
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
SMILESC[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/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/h20-24,28-29H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+/m0/s1
InChIKeyGHKAWLGROYCNLW-SFWLMBQRSA-N
XLogP5.09
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 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?
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 (CID 58311236) 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.
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?
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 is 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?
The InChIKey is GHKAWLGROYCNLW-SFWLMBQRSA-N. The full InChI is InChI=1S/C33H51NO7/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/h20-24,28-29H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+/m0/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?
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 has a molecular weight of 573.77 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58311236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).