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

C26H41FN4O7S — CID 70835886

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H41FN4O7S/c1-25(2,3)38-24(35)28-19-13-10-8-6-4-5-7-9-12-18-16-26(18,23(34)30-39(36,37)17-27)29-21(32)20-14-11-15-31(20)22(19)33/h9,12,18-20H,4-8,10-11,13-17H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b12-9-/t18-,19?,20+,26-/m1/s1
InChIKeyWWCBANVQUKZIPH-GUDDGQSHSA-N
MW572.70 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 70835886) has the molecular formula C26H41FN4O7S and a molecular weight of 572.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70835886
Molecular FormulaC26H41FN4O7S
Molecular Weight572.70 g/mol
Exact Mass572.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H41FN4O7S/c1-25(2,3)38-24(35)28-19-13-10-8-6-4-5-7-9-12-18-16-26(18,23(34)30-39(36,37)17-27)29-21(32)20-14-11-15-31(20)22(19)33/h9,12,18-20H,4-8,10-11,13-17H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b12-9-/t18-,19?,20+,26-/m1/s1
InChIKeyWWCBANVQUKZIPH-GUDDGQSHSA-N
XLogP2.42
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 52.42
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)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CCCCCCC/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)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?
The InChIKey is WWCBANVQUKZIPH-GUDDGQSHSA-N. The full InChI is InChI=1S/C26H41FN4O7S/c1-25(2,3)38-24(35)28-19-13-10-8-6-4-5-7-9-12-18-16-26(18,23(34)30-39(36,37)17-27)29-21(32)20-14-11-15-31(20)22(19)33/h9,12,18-20H,4-8,10-11,13-17H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/b12-9-/t18-,19?,20+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.70 g/mol, XLogP of 2.42, 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)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate is sourced from PubChem (CID 70835886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).