[(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate

C31H42N4O9S — CID 58176977

About [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate

[(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate (PubChem CID 58176977) has the molecular formula C31H42N4O9S and a molecular weight of 646.76 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate
• PubChem CID: 58176977
• Molecular Formula: C31H42N4O9S
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.27
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate
• SMILES: C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2OCC(N)=O)CC(=O)[C@@H]2C[C@@H](OC(=O)N(C)C)CN2C1=O
• InChI: InChI=1S/C31H42N4O9S/c1-20-11-7-5-4-6-8-12-21-16-31(21,17-24(36)23-15-22(18-35(23)28(20)38)44-30(40)34(2)3)29(39)33-45(41,42)26-14-10-9-13-25(26)43-19-27(32)37/h8-10,12-14,20-23H,4-7,11,15-19H2,1-3H3,(H2,32,37)(H,33,39)/b12-8-/t20-,21-,22+,23-,31+/m0/s1
• InChIKey: YNAUOHLRISWXGC-ZVTIDKNCSA-N
• XLogP: 2.15
• TPSA: 182.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate?

The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate (CID 58176977) is [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate is C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2OCC(N)=O)CC(=O)[C@@H]2C[C@@H](OC(=O)N(C)C)CN2C1=O.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate?

The InChIKey is YNAUOHLRISWXGC-ZVTIDKNCSA-N. The full InChI is InChI=1S/C31H42N4O9S/c1-20-11-7-5-4-6-8-12-21-16-31(21,17-24(36)23-15-22(18-35(23)28(20)38)44-30(40)34(2)3)29(39)33-45(41,42)26-14-10-9-13-25(26)43-19-27(32)37/h8-10,12-14,20-23H,4-7,11,15-19H2,1-3H3,(H2,32,37)(H,33,39)/b12-8-/t20-,21-,22+,23-,31+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate?

[(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate has a molecular weight of 646.76 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 58176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).