tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C31H47N5O7S — CID 70938577

IUPACtert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)NS(=O)(=O)NCCc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C31H47N5O7S/c1-30(2,3)43-29(40)33-24-16-11-6-4-5-10-15-23-21-31(23,34-26(37)25-17-12-20-36(25)27(24)38)28(39)35-44(41,42)32-19-18-22-13-8-7-9-14-22/h7-9,13-14,23-25,32H,4-6,10-12,15-21H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t23?,24-,25-,31+/m0/s1
InChIKeyVKWDRFODFYKWTA-BVLKJIGGSA-N
MW633.81 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 70938577) has the molecular formula C31H47N5O7S and a molecular weight of 633.81 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID70938577
Molecular FormulaC31H47N5O7S
Molecular Weight633.81 g/mol
Exact Mass633.32
IUPAC Nametert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)NS(=O)(=O)NCCc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C31H47N5O7S/c1-30(2,3)43-29(40)33-24-16-11-6-4-5-10-15-23-21-31(23,34-26(37)25-17-12-20-36(25)27(24)38)28(39)35-44(41,42)32-19-18-22-13-8-7-9-14-22/h7-9,13-14,23-25,32H,4-6,10-12,15-21H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t23?,24-,25-,31+/m0/s1
InChIKeyVKWDRFODFYKWTA-BVLKJIGGSA-N
XLogP2.68
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.81
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Related Compounds

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
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,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,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,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,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,6R,14S,18R)-18-hydroxy-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 67575114
tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 149175026
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)NS(=O)(=O)NCCc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is VKWDRFODFYKWTA-BVLKJIGGSA-N. The full InChI is InChI=1S/C31H47N5O7S/c1-30(2,3)43-29(40)33-24-16-11-6-4-5-10-15-23-21-31(23,34-26(37)25-17-12-20-36(25)27(24)38)28(39)35-44(41,42)32-19-18-22-13-8-7-9-14-22/h7-9,13-14,23-25,32H,4-6,10-12,15-21H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t23?,24-,25-,31+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 633.81 g/mol, XLogP of 2.68, 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,14S)-2,15-dioxo-4-(2-phenylethylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 70938577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).