tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

C30H50N4O6 — CID 25190690

IUPACtert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C30H50N4O6/c1-28(2,3)40-27(39)33-23-26(38)34-17-18-20(30(18,6)7)21(34)25(37)32-19(22(35)24(31)36)15-13-11-9-8-10-12-14-16-29(23,4)5/h18-21,23H,8-17H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,19-,20-,21-,23+/m0/s1
InChIKeyBQHVVVJXTSIIEW-DDTUGOMQSA-N
MW562.75 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (PubChem CID 25190690) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
PubChem CID25190690
Molecular FormulaC30H50N4O6
Molecular Weight562.75 g/mol
Exact Mass562.37
IUPAC Nametert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C30H50N4O6/c1-28(2,3)40-27(39)33-23-26(38)34-17-18-20(30(18,6)7)21(34)25(37)32-19(22(35)24(31)36)15-13-11-9-8-10-12-14-16-29(23,4)5/h18-21,23H,8-17H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,19-,20-,21-,23+/m0/s1
InChIKeyBQHVVVJXTSIIEW-DDTUGOMQSA-N
XLogP3.45
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (CID 25190690) is tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCCC1(C)C)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The InChIKey is BQHVVVJXTSIIEW-DDTUGOMQSA-N. The full InChI is InChI=1S/C30H50N4O6/c1-28(2,3)40-27(39)33-23-26(38)34-17-18-20(30(18,6)7)21(34)25(37)32-19(22(35)24(31)36)15-13-11-9-8-10-12-14-16-29(23,4)5/h18-21,23H,8-17H2,1-7H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,19-,20-,21-,23+/m0/s1.
What are the key properties of tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate has a molecular weight of 562.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,14S,17S,18R,20S)-4,4,19,19-tetramethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is sourced from PubChem (CID 25190690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).