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

C24H37FN4O7S — CID 70995432

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C24H37FN4O7S/c1-23(2,3)36-22(33)26-17-11-8-6-4-5-7-10-16-14-24(16,21(32)28-37(34,35)15-25)27-19(30)18-12-9-13-29(18)20(17)31/h7,10,16-18H,4-6,8-9,11-15H2,1-3H3,(H,26,33)(H,27,30)(H,28,32)/b10-7-/t16-,17+,18+,24-/m1/s1
InChIKeyDDMRBZUAUSMPMK-HJOXCSFTSA-N
MW544.65 g/mol
LogP1.64
Rot. Bonds4

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

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70995432) has the molecular formula C24H37FN4O7S and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID70995432
Molecular FormulaC24H37FN4O7S
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C24H37FN4O7S/c1-23(2,3)36-22(33)26-17-11-8-6-4-5-7-10-16-14-24(16,21(32)28-37(34,35)15-25)27-19(30)18-12-9-13-29(18)20(17)31/h7,10,16-18H,4-6,8-9,11-15H2,1-3H3,(H,26,33)(H,27,30)(H,28,32)/b10-7-/t16-,17+,18+,24-/m1/s1
InChIKeyDDMRBZUAUSMPMK-HJOXCSFTSA-N
XLogP1.64
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 51.64
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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70995432) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-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)CF)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is DDMRBZUAUSMPMK-HJOXCSFTSA-N. The full InChI is InChI=1S/C24H37FN4O7S/c1-23(2,3)36-22(33)26-17-11-8-6-4-5-7-10-16-14-24(16,21(32)28-37(34,35)15-25)27-19(30)18-12-9-13-29(18)20(17)31/h7,10,16-18H,4-6,8-9,11-15H2,1-3H3,(H,26,33)(H,27,30)(H,28,32)/b10-7-/t16-,17+,18+,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 1.64, 4 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)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70995432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).