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

C31H43N3O7S — CID 153040454

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

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 153040454) has the molecular formula C31H43N3O7S and a molecular weight of 601.77 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 153040454
• Molecular Formula: C31H43N3O7S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.28
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccccc2)CC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C31H43N3O7S/c1-30(2,3)41-29(38)32-24-16-11-6-4-5-10-15-23-19-31(23,20-26(35)25-17-12-18-34(25)27(24)36)28(37)33-42(39,40)21-22-13-8-7-9-14-22/h7-10,13-15,23-25H,4-6,11-12,16-21H2,1-3H3,(H,32,38)(H,33,37)/b15-10-/t23-,24+,25+,31-/m1/s1
• InChIKey: VFORTSBNUDNQOA-DVLBTXLDSA-N
• XLogP: 4.00
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 153040454) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[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-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[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)Cc2ccccc2)CC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is VFORTSBNUDNQOA-DVLBTXLDSA-N. The full InChI is InChI=1S/C31H43N3O7S/c1-30(2,3)41-29(38)32-24-16-11-6-4-5-10-15-23-19-31(23,20-26(35)25-17-12-18-34(25)27(24)36)28(37)33-42(39,40)21-22-13-8-7-9-14-22/h7-10,13-15,23-25H,4-6,11-12,16-21H2,1-3H3,(H,32,38)(H,33,37)/b15-10-/t23-,24+,25+,31-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 601.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 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-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 153040454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).