tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate

C31H44N4O7S — CID 58828299

About tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate (PubChem CID 58828299) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
• PubChem CID: 58828299
• Molecular Formula: C31H44N4O7S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.29
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C31H44N4O7S/c1-30(2,3)42-29(39)32-24-18-13-8-6-4-5-7-10-15-22-21-31(22,33-26(36)25-19-14-20-35(25)27(24)37)28(38)34-43(40,41)23-16-11-9-12-17-23/h9-12,15-17,22,24-25H,4-8,13-14,18-21H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/b15-10-/t22-,24?,25-,31+/m0/s1
• InChIKey: MZFPLYPORSCXFW-IVIUEEFJSA-N
• XLogP: 3.55
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	3.55
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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate (CID 58828299) is tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-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)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?

The InChIKey is MZFPLYPORSCXFW-IVIUEEFJSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-30(2,3)42-29(39)32-24-18-13-8-6-4-5-7-10-15-22-21-31(22,33-26(36)25-19-14-20-35(25)27(24)37)28(38)34-43(40,41)23-16-11-9-12-17-23/h9-12,15-17,22,24-25H,4-8,13-14,18-21H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/b15-10-/t22-,24?,25-,31+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate?

tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate has a molecular weight of 616.78 g/mol, XLogP of 3.55, 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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate is sourced from PubChem (CID 58828299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).