cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate

C36H41N5O6S2 — CID 90819636

IUPACcyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate
SMILESO=C[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2
InChIInChI=1S/C36H41N5O6S2/c42-22-36-17-25(36)8-4-2-1-3-5-11-29(38-35(46)47-27-9-6-7-10-27)33(44)40-19-26(16-30(40)32(43)39-36)41-34(45)31(24-13-15-49-21-24)28(18-37-41)23-12-14-48-20-23/h4,8,12-15,18,20-22,25-27,29-30H,1-3,5-7,9-11,16-17,19H2,(H,38,46)(H,39,43)/t25-,26-,29+,30+,36+/m1/s1
InChIKeyTZLQDNGWWDCSOK-IEVQUKMUSA-N
MW703.89 g/mol
LogP5.47
Rot. Bonds6

About cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate (PubChem CID 90819636) has the molecular formula C36H41N5O6S2 and a molecular weight of 703.89 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate
PubChem CID90819636
Molecular FormulaC36H41N5O6S2
Molecular Weight703.89 g/mol
Exact Mass703.25
IUPAC Namecyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate
SMILESO=C[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2
InChIInChI=1S/C36H41N5O6S2/c42-22-36-17-25(36)8-4-2-1-3-5-11-29(38-35(46)47-27-9-6-7-10-27)33(44)40-19-26(16-30(40)32(43)39-36)41-34(45)31(24-13-15-49-21-24)28(18-37-41)23-12-14-48-20-23/h4,8,12-15,18,20-22,25-27,29-30H,1-3,5-7,9-11,16-17,19H2,(H,38,46)(H,39,43)/t25-,26-,29+,30+,36+/m1/s1
InChIKeyTZLQDNGWWDCSOK-IEVQUKMUSA-N
XLogP5.47
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate with MolForge

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Related Compounds

(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
2-[(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-en-4-yl]-2-oxoacetic acid
CID 90827345
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
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,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
cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58831524
(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
cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826653
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
cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826886
cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826725
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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate (CID 90819636) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate is O=C[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate?
The InChIKey is TZLQDNGWWDCSOK-IEVQUKMUSA-N. The full InChI is InChI=1S/C36H41N5O6S2/c42-22-36-17-25(36)8-4-2-1-3-5-11-29(38-35(46)47-27-9-6-7-10-27)33(44)40-19-26(16-30(40)32(43)39-36)41-34(45)31(24-13-15-49-21-24)28(18-37-41)23-12-14-48-20-23/h4,8,12-15,18,20-22,25-27,29-30H,1-3,5-7,9-11,16-17,19H2,(H,38,46)(H,39,43)/t25-,26-,29+,30+,36+/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate has a molecular weight of 703.89 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-formyl-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-en-14-yl]carbamate is sourced from PubChem (CID 90819636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).