tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C33H53NO7 — CID 58311471

IUPACtert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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/C33H53NO7/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/h20-24,28-30,38H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+,30?/m0/s1
InChIKeyVJQNYTRDNOQDBY-OUSNJGCASA-N
MW575.79 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311471) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311471
Molecular FormulaC33H53NO7
Molecular Weight575.79 g/mol
Exact Mass575.38
IUPAC Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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/C33H53NO7/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/h20-24,28-30,38H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+,30?/m0/s1
InChIKeyVJQNYTRDNOQDBY-OUSNJGCASA-N
XLogP4.88
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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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Related Compounds

methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
CID 58262705
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-3-cyclopropyl-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311047
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
[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
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
CID 58311110
methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311114
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311162
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
CID 58311224
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
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311251
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311471) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is VJQNYTRDNOQDBY-OUSNJGCASA-N. The full InChI is InChI=1S/C33H53NO7/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/h20-24,28-30,38H,7-19H2,1-6H3/t20-,22+,23-,24-,28-,29+,30?/m0/s1.
What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-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-1-hydroxy-2-oxopropyl)-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 575.79 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 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-1-hydroxy-2-oxopropyl)-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 58311471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).