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

C29H40FN5O7S — CID 91336039

IUPAC[(1S,4R,6S,14S)-4-[(4-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H40FN5O7S/c1-28(2,3)32-27(39)42-23-12-8-6-4-5-7-10-19-18-29(19,31-24(36)22-11-9-17-35(22)25(23)37)26(38)34-43(40,41)33-21-15-13-20(30)14-16-21/h7,10,13-16,19,22-23,33H,4-6,8-9,11-12,17-18H2,1-3H3,(H,31,36)(H,32,39)(H,34,38)/t19-,22+,23+,29-/m1/s1
InChIKeyVVPXPIFSVNWSQJ-WBEVNYFSSA-N
MW621.73 g/mol
LogP2.88
Rot. Bonds5

About [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (PubChem CID 91336039) has the molecular formula C29H40FN5O7S and a molecular weight of 621.73 g/mol. Its IUPAC name is [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
PubChem CID91336039
Molecular FormulaC29H40FN5O7S
Molecular Weight621.73 g/mol
Exact Mass621.26
IUPAC Name[(1S,4R,6S,14S)-4-[(4-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H40FN5O7S/c1-28(2,3)32-27(39)42-23-12-8-6-4-5-7-10-19-18-29(19,31-24(36)22-11-9-17-35(22)25(23)37)26(38)34-43(40,41)33-21-15-13-20(30)14-16-21/h7,10,13-16,19,22-23,33H,4-6,8-9,11-12,17-18H2,1-3H3,(H,31,36)(H,32,39)(H,34,38)/t19-,22+,23+,29-/m1/s1
InChIKeyVVPXPIFSVNWSQJ-WBEVNYFSSA-N
XLogP2.88
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.73
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90846493
[(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67106731
[(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90896832
[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90847808
[(7E)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 70921806
[(1S,4R,6S,14S)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 91472448
[(7E)-4-[(4-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120264
tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90940748
[(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90905892
[(7Z)-4-(cyclobutylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67105720
[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120270

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (CID 91336039) is [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(1S,4R,6S,14S)-4-[(4-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?
The InChIKey is VVPXPIFSVNWSQJ-WBEVNYFSSA-N. The full InChI is InChI=1S/C29H40FN5O7S/c1-28(2,3)32-27(39)42-23-12-8-6-4-5-7-10-19-18-29(19,31-24(36)22-11-9-17-35(22)25(23)37)26(38)34-43(40,41)33-21-15-13-20(30)14-16-21/h7,10,13-16,19,22-23,33H,4-6,8-9,11-12,17-18H2,1-3H3,(H,31,36)(H,32,39)(H,34,38)/t19-,22+,23+,29-/m1/s1.
What are the key properties of [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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-fluorophenyl)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 621.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S)-4-[(4-fluorophenyl)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 91336039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).