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

C26H42N4O7S — CID 70317794

About tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-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-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70317794) has the molecular formula C26H42N4O7S and a molecular weight of 554.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 70317794
• Molecular Formula: C26H42N4O7S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.28
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C26H42N4O7S/c1-5-16-38(35,36)29-23(33)26-17-18(26)12-9-7-6-8-10-13-19(27-24(34)37-25(2,3)4)22(32)30-15-11-14-20(30)21(31)28-26/h9,12,18-20H,5-8,10-11,13-17H2,1-4H3,(H,27,34)(H,28,31)(H,29,33)/b12-9-/t18-,19+,20+,26-/m1/s1
• InChIKey: QKRFAYMAZRDMJY-NPLLRMKDSA-N
• XLogP: 2.12
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-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-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70317794) is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-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-(propylsulfonylcarbamoyl)-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-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is QKRFAYMAZRDMJY-NPLLRMKDSA-N. The full InChI is InChI=1S/C26H42N4O7S/c1-5-16-38(35,36)29-23(33)26-17-18(26)12-9-7-6-8-10-13-19(27-24(34)37-25(2,3)4)22(32)30-15-11-14-20(30)21(31)28-26/h9,12,18-20H,5-8,10-11,13-17H2,1-4H3,(H,27,34)(H,28,31)(H,29,33)/b12-9-/t18-,19+,20+,26-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-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-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 554.71 g/mol, XLogP of 2.12, 5 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-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70317794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).