tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H51N7O7S — CID 24951250

About tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24951250) has the molecular formula C40H51N7O7S and a molecular weight of 773.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24951250
• Molecular Formula: C40H51N7O7S
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.36
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCCc1nn([C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)c5ccccc5)C[C@H]4/C=C/CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc1-c1ccccc1
• InChI: InChI=1S/C40H51N7O7S/c1-5-17-31-34(27-18-11-9-12-19-27)44-47(43-31)29-24-33-35(48)42-40(37(50)45-55(52,53)30-21-14-10-15-22-30)25-28(40)20-13-7-6-8-16-23-32(36(49)46(33)26-29)41-38(51)54-39(2,3)4/h9-15,18-22,28-29,32-33H,5-8,16-17,23-26H2,1-4H3,(H,41,51)(H,42,48)(H,45,50)/b20-13+/t28-,29-,32-,33+,40-/m1/s1
• InChIKey: CXVALIBOINVWFN-BSIGADISSA-N
• XLogP: 4.83
• TPSA: 181.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24951250) is tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-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,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCCc1nn([C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)c5ccccc5)C[C@H]4/C=C/CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc1-c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is CXVALIBOINVWFN-BSIGADISSA-N. The full InChI is InChI=1S/C40H51N7O7S/c1-5-17-31-34(27-18-11-9-12-19-27)44-47(43-31)29-24-33-35(48)42-40(37(50)45-55(52,53)30-21-14-10-15-22-30)25-28(40)20-13-7-6-8-16-23-32(36(49)46(33)26-29)41-38(51)54-39(2,3)4/h9-15,18-22,28-29,32-33H,5-8,16-17,23-26H2,1-4H3,(H,41,51)(H,42,48)(H,45,50)/b20-13+/t28-,29-,32-,33+,40-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 773.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24951250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).