tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C35H47N5O7S — CID 59554520

IUPACtert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)NCCc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H47N5O7S/c1-34(2,3)47-33(44)37-28-15-8-6-4-5-7-14-27-23-35(27,38-30(41)29-16-11-21-40(29)31(28)42)32(43)39-48(45,46)36-20-19-24-17-18-25-12-9-10-13-26(25)22-24/h7,9-10,12-14,17-18,22,27-29,36H,4-6,8,11,15-16,19-21,23H2,1-3H3,(H,37,44)(H,38,41)(H,39,43)/b14-7-/t27-,28-,29-,35+/m0/s1
InChIKeyRLLQGVPLHBLSGO-WZGQKJLRSA-N
MW681.86 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 59554520) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID59554520
Molecular FormulaC35H47N5O7S
Molecular Weight681.86 g/mol
Exact Mass681.32
IUPAC Nametert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)NCCc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H47N5O7S/c1-34(2,3)47-33(44)37-28-15-8-6-4-5-7-14-27-23-35(27,38-30(41)29-16-11-21-40(29)31(28)42)32(43)39-48(45,46)36-20-19-24-17-18-25-12-9-10-13-26(25)22-24/h7,9-10,12-14,17-18,22,27-29,36H,4-6,8,11,15-16,19-21,23H2,1-3H3,(H,37,44)(H,38,41)(H,39,43)/b14-7-/t27-,28-,29-,35+/m0/s1
InChIKeyRLLQGVPLHBLSGO-WZGQKJLRSA-N
XLogP3.61
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4R,6S,14S)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90777549
tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[benzyl(methyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826721
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91409168
tert-butyl N-[(1S,4R,6S,14S)-4-[[methyl(2-phenylethyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90816135
tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 70938577
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90975849
tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 59554520) is tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[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)NCCc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is RLLQGVPLHBLSGO-WZGQKJLRSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-34(2,3)47-33(44)37-28-15-8-6-4-5-7-14-27-23-35(27,38-30(41)29-16-11-21-40(29)31(28)42)32(43)39-48(45,46)36-20-19-24-17-18-25-12-9-10-13-26(25)22-24/h7,9-10,12-14,17-18,22,27-29,36H,4-6,8,11,15-16,19-21,23H2,1-3H3,(H,37,44)(H,38,41)(H,39,43)/b14-7-/t27-,28-,29-,35+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 681.86 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 59554520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).