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

C26H44N4O8S — CID 67575114

IUPACtert-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
SMILESCCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C26H44N4O8S/c1-5-13-39(36,37)29-23(34)26-15-17(26)11-9-7-6-8-10-12-19(27-24(35)38-25(2,3)4)22(33)30-16-18(31)14-20(30)21(32)28-26/h17-20,31H,5-16H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)/t17-,18-,19+,20+,26-/m1/s1
InChIKeyZOFWGEFFNDAPRI-DOTCQKFPSA-N
MW572.73 g/mol
LogP1.32
Rot. Bonds5

About 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

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 (PubChem CID 67575114) has the molecular formula C26H44N4O8S and a molecular weight of 572.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67575114
Molecular FormulaC26H44N4O8S
Molecular Weight572.73 g/mol
Exact Mass572.29
IUPAC Nametert-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
SMILESCCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C26H44N4O8S/c1-5-13-39(36,37)29-23(34)26-15-17(26)11-9-7-6-8-10-12-19(27-24(35)38-25(2,3)4)22(33)30-16-18(31)14-20(30)21(32)28-26/h17-20,31H,5-16H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)/t17-,18-,19+,20+,26-/m1/s1
InChIKeyZOFWGEFFNDAPRI-DOTCQKFPSA-N
XLogP1.32
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 58798594
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
[(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70996106
(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 71101197
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,18R)-18-methyl-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70952694
tert-butyl N-[(4R,6S,7Z,14S,18R)-18-methyl-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71021701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is ZOFWGEFFNDAPRI-DOTCQKFPSA-N. The full InChI is InChI=1S/C26H44N4O8S/c1-5-13-39(36,37)29-23(34)26-15-17(26)11-9-7-6-8-10-12-19(27-24(35)38-25(2,3)4)22(33)30-16-18(31)14-20(30)21(32)28-26/h17-20,31H,5-16H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)/t17-,18-,19+,20+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.73 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67575114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).