tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H48N8O8S — CID 24826564

IUPACtert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-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]2CC2(C(=O)NS(=O)(=O)c2cnc[nH]2)NC(=O)[C@@H]2CC(n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)CN2C1=O
InChIInChI=1S/C42H48N8O8S/c1-41(2,3)58-40(55)46-32-20-14-6-4-5-13-19-29-22-42(29,39(54)48-59(56,57)34-24-43-26-44-34)47-36(51)33-21-30(25-49(33)37(32)52)50-38(53)35(28-17-11-8-12-18-28)31(23-45-50)27-15-9-7-10-16-27/h7-13,15-19,23-24,26,29-30,32-33H,4-6,14,20-22,25H2,1-3H3,(H,43,44)(H,46,55)(H,47,51)(H,48,54)/b19-13-/t29-,30?,32+,33+,42?/m1/s1
InChIKeyKLNURRPMVJTSSO-VTSSIABDSA-N
MW824.96 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826564) has the molecular formula C42H48N8O8S and a molecular weight of 824.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID24826564
Molecular FormulaC42H48N8O8S
Molecular Weight824.96 g/mol
Exact Mass824.33
IUPAC Nametert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-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]2CC2(C(=O)NS(=O)(=O)c2cnc[nH]2)NC(=O)[C@@H]2CC(n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)CN2C1=O
InChIInChI=1S/C42H48N8O8S/c1-41(2,3)58-40(55)46-32-20-14-6-4-5-13-19-29-22-42(29,39(54)48-59(56,57)34-24-43-26-44-34)47-36(51)33-21-30(25-49(33)37(32)52)50-38(53)35(28-17-11-8-12-18-28)31(23-45-50)27-15-9-7-10-16-27/h7-13,15-19,23-24,26,29-30,32-33H,4-6,14,20-22,25H2,1-3H3,(H,43,44)(H,46,55)(H,47,51)(H,48,54)/b19-13-/t29-,30?,32+,33+,42?/m1/s1
InChIKeyKLNURRPMVJTSSO-VTSSIABDSA-N
XLogP4.24
TPSA214.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-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-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 25132287
tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 25132285
tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24951250
ethyl (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91482402
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826977
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,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
(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-3-phenyl-4-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91485370
[(1S,4R,6S,14S,18R)-4-(benzenesulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 91171396
(1S,4R,6S,14R,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91120206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826564) is tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-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]2CC2(C(=O)NS(=O)(=O)c2cnc[nH]2)NC(=O)[C@@H]2CC(n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is KLNURRPMVJTSSO-VTSSIABDSA-N. The full InChI is InChI=1S/C42H48N8O8S/c1-41(2,3)58-40(55)46-32-20-14-6-4-5-13-19-29-22-42(29,39(54)48-59(56,57)34-24-43-26-44-34)47-36(51)33-21-30(25-49(33)37(32)52)50-38(53)35(28-17-11-8-12-18-28)31(23-45-50)27-15-9-7-10-16-27/h7-13,15-19,23-24,26,29-30,32-33H,4-6,14,20-22,25H2,1-3H3,(H,43,44)(H,46,55)(H,47,51)(H,48,54)/b19-13-/t29-,30?,32+,33+,42?/m1/s1.
What are the key properties of tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 824.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S,7Z,14S)-4-(1H-imidazol-5-ylsulfonylcarbamoyl)-2,15-dioxo-18-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24826564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).