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

C28H46N4O6 — CID 25190642

IUPACtert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C28H46N4O6/c1-27(2,3)38-26(37)31-19-15-13-11-9-7-6-8-10-12-14-18(22(33)23(29)34)30-24(35)21-20-17(28(20,4)5)16-32(21)25(19)36/h17-21H,6-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyGFWILMZRBXKJAP-SXYSDOLCSA-N
MW534.70 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (PubChem CID 25190642) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
PubChem CID25190642
Molecular FormulaC28H46N4O6
Molecular Weight534.70 g/mol
Exact Mass534.34
IUPAC Nametert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C28H46N4O6/c1-27(2,3)38-26(37)31-19-15-13-11-9-7-6-8-10-12-14-18(22(33)23(29)34)30-24(35)21-20-17(28(20,4)5)16-32(21)25(19)36/h17-21H,6-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyGFWILMZRBXKJAP-SXYSDOLCSA-N
XLogP2.82
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 52.82
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)-19,19-dimethyl-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)-19,19-dimethyl-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)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate (CID 25190642) is tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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)-19,19-dimethyl-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)-19,19-dimethyl-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]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate?
The InChIKey is GFWILMZRBXKJAP-SXYSDOLCSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-27(2,3)38-26(37)31-19-15-13-11-9-7-6-8-10-12-14-18(22(33)23(29)34)30-24(35)21-20-17(28(20,4)5)16-32(21)25(19)36/h17-21H,6-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,14S,17S,18R,20S)-19,19-dimethyl-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)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 2.82, 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)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate is sourced from PubChem (CID 25190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).