[(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

C29H40ClN5O7S — CID 90846493

IUPAC[(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
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H40ClN5O7S/c1-28(2,3)32-27(39)42-23-16-8-6-4-5-7-12-19-18-29(19,31-24(36)22-15-11-17-35(22)25(23)37)26(38)34-43(40,41)33-21-14-10-9-13-20(21)30/h7,9-10,12-14,19,22-23,33H,4-6,8,11,15-18H2,1-3H3,(H,31,36)(H,32,39)(H,34,38)/t19-,22+,23+,29-/m1/s1
InChIKeyDVJVYQLMQGTDSD-WBEVNYFSSA-N
MW638.19 g/mol
LogP3.39
Rot. Bonds5

About [(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

[(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 (PubChem CID 90846493) has the molecular formula C29H40ClN5O7S and a molecular weight of 638.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90846493
Molecular FormulaC29H40ClN5O7S
Molecular Weight638.19 g/mol
Exact Mass637.23
IUPAC Name[(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
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H40ClN5O7S/c1-28(2,3)32-27(39)42-23-16-8-6-4-5-7-12-19-18-29(19,31-24(36)22-15-11-17-35(22)25(23)37)26(38)34-43(40,41)33-21-14-10-9-13-20(21)30/h7,9-10,12-14,19,22-23,33H,4-6,8,11,15-18H2,1-3H3,(H,31,36)(H,32,39)(H,34,38)/t19-,22+,23+,29-/m1/s1
InChIKeyDVJVYQLMQGTDSD-WBEVNYFSSA-N
XLogP3.39
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.19
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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-[(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
[(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
[(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-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90905892
[(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
[(7E)-4-[(2,6-dimethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 68789714
[(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
tert-butyl N-[(1S,4R,6S,14S)-4-[(5-chloronaphthalen-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91111527

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(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?
The InChIKey is DVJVYQLMQGTDSD-WBEVNYFSSA-N. The full InChI is InChI=1S/C29H40ClN5O7S/c1-28(2,3)32-27(39)42-23-16-8-6-4-5-7-12-19-18-29(19,31-24(36)22-15-11-17-35(22)25(23)37)26(38)34-43(40,41)33-21-14-10-9-13-20(21)30/h7,9-10,12-14,19,22-23,33H,4-6,8,11,15-18H2,1-3H3,(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-[(2-chlorophenyl)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-[(2-chlorophenyl)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 638.19 g/mol, XLogP of 3.39, 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-[(2-chlorophenyl)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 90846493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).