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

C34H57N5O7 — CID 25190645

IUPACtert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=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)C(C)(C)C
InChIInChI=1S/C34H57N5O7/c1-32(2,3)26(30(44)46-33(4,5)6)38-31(45)37-22-18-16-14-12-10-9-11-13-15-17-21(25(40)27(35)41)36-28(42)24-23-20(34(23,7)8)19-39(24)29(22)43/h20-24,26H,9-19H2,1-8H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21-,22-,23-,24-,26+/m0/s1
InChIKeyXXGJUQCAAYVQPH-LQCCLCBXSA-N
MW647.86 g/mol
LogP3.35
Rot. Bonds5

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

tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 25190645) has the molecular formula C34H57N5O7 and a molecular weight of 647.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate
PubChem CID25190645
Molecular FormulaC34H57N5O7
Molecular Weight647.86 g/mol
Exact Mass647.43
IUPAC Nametert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=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)C(C)(C)C
InChIInChI=1S/C34H57N5O7/c1-32(2,3)26(30(44)46-33(4,5)6)38-31(45)37-22-18-16-14-12-10-9-11-13-15-17-21(25(40)27(35)41)36-28(42)24-23-20(34(23,7)8)19-39(24)29(22)43/h20-24,26H,9-19H2,1-8H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21-,22-,23-,24-,26+/m0/s1
InChIKeyXXGJUQCAAYVQPH-LQCCLCBXSA-N
XLogP3.35
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.86
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 25190645) is tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)OC(=O)[C@@H](NC(=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)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate?
The InChIKey is XXGJUQCAAYVQPH-LQCCLCBXSA-N. The full InChI is InChI=1S/C34H57N5O7/c1-32(2,3)26(30(44)46-33(4,5)6)38-31(45)37-22-18-16-14-12-10-9-11-13-15-17-21(25(40)27(35)41)36-28(42)24-23-20(34(23,7)8)19-39(24)29(22)43/h20-24,26H,9-19H2,1-8H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t20-,21-,22-,23-,24-,26+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate?
tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 647.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3S,14S,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 25190645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).