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

C37H41N5O8S2 — CID 90827345

IUPAC2-[(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
SMILESO=C(N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)CN2C1=O)OC1CCCC1
InChIInChI=1S/C37H41N5O8S2/c43-31(35(47)48)37-17-24(37)8-4-2-1-3-5-11-28(39-36(49)50-26-9-6-7-10-26)33(45)41-19-25(16-29(41)32(44)40-37)42-34(46)30(23-13-15-52-21-23)27(18-38-42)22-12-14-51-20-22/h4,8,12-15,18,20-21,24-26,28-29H,1-3,5-7,9-11,16-17,19H2,(H,39,49)(H,40,44)(H,47,48)/t24-,25-,28-,29+,37-/m1/s1
InChIKeyMPXDBHOTJVHESN-AEJLMIMHSA-N
MW747.90 g/mol
LogP4.93
Rot. Bonds7

About 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

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 (PubChem CID 90827345) has the molecular formula C37H41N5O8S2 and a molecular weight of 747.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90827345
Molecular FormulaC37H41N5O8S2
Molecular Weight747.90 g/mol
Exact Mass747.24
IUPAC Name2-[(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
SMILESO=C(N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)CN2C1=O)OC1CCCC1
InChIInChI=1S/C37H41N5O8S2/c43-31(35(47)48)37-17-24(37)8-4-2-1-3-5-11-28(39-36(49)50-26-9-6-7-10-26)33(45)41-19-25(16-29(41)32(44)40-37)42-34(46)30(23-13-15-52-21-23)27(18-38-42)22-12-14-51-20-22/h4,8,12-15,18,20-21,24-26,28-29H,1-3,5-7,9-11,16-17,19H2,(H,39,49)(H,40,44)(H,47,48)/t24-,25-,28-,29+,37-/m1/s1
InChIKeyMPXDBHOTJVHESN-AEJLMIMHSA-N
XLogP4.93
TPSA177.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
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
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
(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
(1S,4R,6S,14S,18R)-18-(4-bromo-5-phenyltriazol-2-yl)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90821609
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
methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71205270
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91154801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(-c4ccsc4)c(-c4ccsc4)c3=O)CN2C1=O)OC1CCCC1.
What is the InChIKey of 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?
The InChIKey is MPXDBHOTJVHESN-AEJLMIMHSA-N. The full InChI is InChI=1S/C37H41N5O8S2/c43-31(35(47)48)37-17-24(37)8-4-2-1-3-5-11-28(39-36(49)50-26-9-6-7-10-26)33(45)41-19-25(16-29(41)32(44)40-37)42-34(46)30(23-13-15-52-21-23)27(18-38-42)22-12-14-51-20-22/h4,8,12-15,18,20-21,24-26,28-29H,1-3,5-7,9-11,16-17,19H2,(H,39,49)(H,40,44)(H,47,48)/t24-,25-,28-,29+,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 747.90 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).