tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C25H37F3N4O7S — CID 70952606

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C25H37F3N4O7S/c1-15-12-18-19(33)30-24(21(35)31-40(37,38)25(26,27)28)13-16(24)10-8-6-5-7-9-11-17(20(34)32(18)14-15)29-22(36)39-23(2,3)4/h8,10,15-18H,5-7,9,11-14H2,1-4H3,(H,29,36)(H,30,33)(H,31,35)/b10-8-/t15-,16-,17+,18+,24-/m1/s1
InChIKeyNPZLCUSDOCXURJ-YMUVXHKPSA-N
MW594.65 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70952606) has the molecular formula C25H37F3N4O7S and a molecular weight of 594.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID70952606
Molecular FormulaC25H37F3N4O7S
Molecular Weight594.65 g/mol
Exact Mass594.23
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C25H37F3N4O7S/c1-15-12-18-19(33)30-24(21(35)31-40(37,38)25(26,27)28)13-16(24)10-8-6-5-7-9-11-17(20(34)32(18)14-15)29-22(36)39-23(2,3)4/h8,10,15-18H,5-7,9,11-14H2,1-4H3,(H,29,36)(H,30,33)(H,31,35)/b10-8-/t15-,16-,17+,18+,24-/m1/s1
InChIKeyNPZLCUSDOCXURJ-YMUVXHKPSA-N
XLogP2.48
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70952606) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is NPZLCUSDOCXURJ-YMUVXHKPSA-N. The full InChI is InChI=1S/C25H37F3N4O7S/c1-15-12-18-19(33)30-24(21(35)31-40(37,38)25(26,27)28)13-16(24)10-8-6-5-7-9-11-17(20(34)32(18)14-15)29-22(36)39-23(2,3)4/h8,10,15-18H,5-7,9,11-14H2,1-4H3,(H,29,36)(H,30,33)(H,31,35)/b10-8-/t15-,16-,17+,18+,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 594.65 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70952606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).