tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate

C26H39F3N4O7S — CID 58828353

IUPACtert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H39F3N4O7S/c1-24(2,3)40-23(37)30-18-13-10-8-6-4-5-7-9-12-17-16-25(17,22(36)32-41(38,39)26(27,28)29)31-20(34)19-14-11-15-33(19)21(18)35/h9,12,17-19H,4-8,10-11,13-16H2,1-3H3,(H,30,37)(H,31,34)(H,32,36)/b12-9-/t17-,18?,19-,25+/m0/s1
InChIKeyULHHIKRFZFCSCN-HTAJDWNESA-N
MW608.68 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate (PubChem CID 58828353) has the molecular formula C26H39F3N4O7S and a molecular weight of 608.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
PubChem CID58828353
Molecular FormulaC26H39F3N4O7S
Molecular Weight608.68 g/mol
Exact Mass608.25
IUPAC Nametert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H39F3N4O7S/c1-24(2,3)40-23(37)30-18-13-10-8-6-4-5-7-9-12-17-16-25(17,22(36)32-41(38,39)26(27,28)29)31-20(34)19-14-11-15-33(19)21(18)35/h9,12,17-19H,4-8,10-11,13-16H2,1-3H3,(H,30,37)(H,31,34)(H,32,36)/b12-9-/t17-,18?,19-,25+/m0/s1
InChIKeyULHHIKRFZFCSCN-HTAJDWNESA-N
XLogP3.01
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.01
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,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6R,7Z,14S)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 57735953
(1S,4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 57735980
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828360
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59554402
(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67106643
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68187128
(4R,6R,7Z)-2,15-dioxo-N-(2,2,2-trifluoroethylsulfamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 68375240
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70318280
tert-butyl N-[(1S,4R,6S,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 70826794
tert-butyl N-[(1S,4R,6S,7Z)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 70835886
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835891
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[3-fluoro-2-(fluoromethyl)-2-hydroxypropyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate (CID 58828353) is tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate is CC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?
The InChIKey is ULHHIKRFZFCSCN-HTAJDWNESA-N. The full InChI is InChI=1S/C26H39F3N4O7S/c1-24(2,3)40-23(37)30-18-13-10-8-6-4-5-7-9-12-17-16-25(17,22(36)32-41(38,39)26(27,28)29)31-20(34)19-14-11-15-33(19)21(18)35/h9,12,17-19H,4-8,10-11,13-16H2,1-3H3,(H,30,37)(H,31,34)(H,32,36)/b12-9-/t17-,18?,19-,25+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?
tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate has a molecular weight of 608.68 g/mol, XLogP of 3.01, 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,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate is sourced from PubChem (CID 58828353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).