[(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

C30H43N5O8S — CID 90689663

About [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

[(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (PubChem CID 90689663) has the molecular formula C30H43N5O8S and a molecular weight of 633.77 g/mol. Its IUPAC name is [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• PubChem CID: 90689663
• Molecular Formula: C30H43N5O8S
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.28
• IUPAC Name: [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• SMILES: COc1ccc(NS(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N3)cc1
• InChI: InChI=1S/C30H43N5O8S/c1-29(2,3)32-28(39)43-24-13-9-7-5-6-8-11-20-19-30(20,31-25(36)23-12-10-18-35(23)26(24)37)27(38)34-44(40,41)33-21-14-16-22(42-4)17-15-21/h8,11,14-17,20,23-24,33H,5-7,9-10,12-13,18-19H2,1-4H3,(H,31,36)(H,32,39)(H,34,38)/t20-,23+,24+,30-/m1/s1
• InChIKey: ZUBYJGOPIAMCPM-LSNCYGTASA-N
• XLogP: 2.75
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

The IUPAC name of [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (CID 90689663) is [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

The canonical SMILES for [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is COc1ccc(NS(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N3)cc1.

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

The InChIKey is ZUBYJGOPIAMCPM-LSNCYGTASA-N. The full InChI is InChI=1S/C30H43N5O8S/c1-29(2,3)32-28(39)43-24-13-9-7-5-6-8-11-20-19-30(20,31-25(36)23-12-10-18-35(23)26(24)37)27(38)34-44(40,41)33-21-14-16-22(42-4)17-15-21/h8,11,14-17,20,23-24,33H,5-7,9-10,12-13,18-19H2,1-4H3,(H,31,36)(H,32,39)(H,34,38)/t20-,23+,24+,30-/m1/s1.

What are the key properties of [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

[(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate has a molecular weight of 633.77 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90689663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).