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

C24H35F3N4O7S — CID 70318280

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C24H35F3N4O7S/c1-22(2,3)38-21(35)28-16-11-8-6-4-5-7-10-15-14-23(15,20(34)30-39(36,37)24(25,26)27)29-18(32)17-12-9-13-31(17)19(16)33/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b10-7-/t15-,16+,17+,23-/m1/s1
InChIKeyOIBSHRCOYWCEOQ-YIDMKWSQSA-N
MW580.63 g/mol
LogP2.23
Rot. Bonds3

About 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

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 (PubChem CID 70318280) has the molecular formula C24H35F3N4O7S and a molecular weight of 580.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70318280
Molecular FormulaC24H35F3N4O7S
Molecular Weight580.63 g/mol
Exact Mass580.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C24H35F3N4O7S/c1-22(2,3)38-21(35)28-16-11-8-6-4-5-7-10-15-14-23(15,20(34)30-39(36,37)24(25,26)27)29-18(32)17-12-9-13-31(17)19(16)33/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b10-7-/t15-,16+,17+,23-/m1/s1
InChIKeyOIBSHRCOYWCEOQ-YIDMKWSQSA-N
XLogP2.23
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 52.23
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)-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)-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)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70318280) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/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,6S,7Z,14S)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is OIBSHRCOYWCEOQ-YIDMKWSQSA-N. The full InChI is InChI=1S/C24H35F3N4O7S/c1-22(2,3)38-21(35)28-16-11-8-6-4-5-7-10-15-14-23(15,20(34)30-39(36,37)24(25,26)27)29-18(32)17-12-9-13-31(17)19(16)33/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b10-7-/t15-,16+,17+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.63 g/mol, XLogP of 2.23, 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)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70318280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).