tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate

C37H60N2O7 — CID 58311128

IUPACtert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C
InChIInChI=1S/C37H60N2O7/c1-35(2,3)26(34(45)46-36(4,5)6)21-25(40)19-24-18-16-14-12-10-9-11-13-15-17-23(31(42)32(38)43)20-28(41)30-29-27(37(29,7)8)22-39(30)33(24)44/h23-24,26-27,29-30H,9-22H2,1-8H3,(H2,38,43)/t23-,24-,26?,27+,29+,30-/m1/s1
InChIKeyTWOBVCBGDABKMA-KADKJTAUSA-N
MW644.89 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate

tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate (PubChem CID 58311128) has the molecular formula C37H60N2O7 and a molecular weight of 644.89 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate
PubChem CID58311128
Molecular FormulaC37H60N2O7
Molecular Weight644.89 g/mol
Exact Mass644.44
IUPAC Nametert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C
InChIInChI=1S/C37H60N2O7/c1-35(2,3)26(34(45)46-36(4,5)6)21-25(40)19-24-18-16-14-12-10-9-11-13-15-17-23(31(42)32(38)43)20-28(41)30-29-27(37(29,7)8)22-39(30)33(24)44/h23-24,26-27,29-30H,9-22H2,1-8H3,(H2,38,43)/t23-,24-,26?,27+,29+,30-/m1/s1
InChIKeyTWOBVCBGDABKMA-KADKJTAUSA-N
XLogP5.98
TPSA140.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate?
The IUPAC name of tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate (CID 58311128) is tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate?
The canonical SMILES for tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate is CC(C)(C)OC(=O)C(CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate?
The InChIKey is TWOBVCBGDABKMA-KADKJTAUSA-N. The full InChI is InChI=1S/C37H60N2O7/c1-35(2,3)26(34(45)46-36(4,5)6)21-25(40)19-24-18-16-14-12-10-9-11-13-15-17-23(31(42)32(38)43)20-28(41)30-29-27(37(29,7)8)22-39(30)33(24)44/h23-24,26-27,29-30H,9-22H2,1-8H3,(H2,38,43)/t23-,24-,26?,27+,29+,30-/m1/s1.
What are the key properties of tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate?
tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate has a molecular weight of 644.89 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate is sourced from PubChem (CID 58311128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).