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

C32H47N5O7S — CID 90816135

IUPACtert-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
SMILESCN(CCc1ccccc1)S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C32H47N5O7S/c1-31(2,3)44-30(41)33-25-17-12-7-5-6-11-16-24-22-32(24,34-27(38)26-18-13-20-37(26)28(25)39)29(40)35-45(42,43)36(4)21-19-23-14-9-8-10-15-23/h8-11,14-16,24-26H,5-7,12-13,17-22H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)/t24-,25+,26+,32-/m1/s1
InChIKeyUTIBEIVBWVIEOA-XDMKPEOCSA-N
MW645.82 g/mol
LogP2.80
Rot. Bonds7

About 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

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 (PubChem CID 90816135) has the molecular formula C32H47N5O7S and a molecular weight of 645.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90816135
Molecular FormulaC32H47N5O7S
Molecular Weight645.82 g/mol
Exact Mass645.32
IUPAC Nametert-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
SMILESCN(CCc1ccccc1)S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C32H47N5O7S/c1-31(2,3)44-30(41)33-25-17-12-7-5-6-11-16-24-22-32(24,34-27(38)26-18-13-20-37(26)28(25)39)29(40)35-45(42,43)36(4)21-19-23-14-9-8-10-15-23/h8-11,14-16,24-26H,5-7,12-13,17-22H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)/t24-,25+,26+,32-/m1/s1
InChIKeyUTIBEIVBWVIEOA-XDMKPEOCSA-N
XLogP2.80
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.82
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCc1ccccc1)S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is UTIBEIVBWVIEOA-XDMKPEOCSA-N. The full InChI is InChI=1S/C32H47N5O7S/c1-31(2,3)44-30(41)33-25-17-12-7-5-6-11-16-24-22-32(24,34-27(38)26-18-13-20-37(26)28(25)39)29(40)35-45(42,43)36(4)21-19-23-14-9-8-10-15-23/h8-11,14-16,24-26H,5-7,12-13,17-22H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)/t24-,25+,26+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 645.82 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90816135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).