methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H44N6O7S — CID 71155948

IUPACmethyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3ccnc4cc(-c5nccn5C)sc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H44N6O7S/c1-41-17-16-38-31(41)29-19-26-30(50-29)28(14-15-37-26)48-24-18-27-32(43)40-36(34(45)47-2)20-22(36)10-6-4-3-5-7-13-25(33(44)42(27)21-24)39-35(46)49-23-11-8-9-12-23/h6,10,14-17,19,22-25,27H,3-5,7-9,11-13,18,20-21H2,1-2H3,(H,39,46)(H,40,43)/b10-6-/t22-,24-,25+,27+,36-/m1/s1
InChIKeyRVGWAYYQMUNDBV-QMIXTCRRSA-N
MW704.85 g/mol
LogP4.65
Rot. Bonds6

About methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 71155948) has the molecular formula C36H44N6O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID71155948
Molecular FormulaC36H44N6O7S
Molecular Weight704.85 g/mol
Exact Mass704.30
IUPAC Namemethyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3ccnc4cc(-c5nccn5C)sc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H44N6O7S/c1-41-17-16-38-31(41)29-19-26-30(50-29)28(14-15-37-26)48-24-18-27-32(43)40-36(34(45)47-2)20-22(36)10-6-4-3-5-7-13-25(33(44)42(27)21-24)39-35(46)49-23-11-8-9-12-23/h6,10,14-17,19,22-25,27H,3-5,7-9,11-13,18,20-21H2,1-2H3,(H,39,46)(H,40,43)/b10-6-/t22-,24-,25+,27+,36-/m1/s1
InChIKeyRVGWAYYQMUNDBV-QMIXTCRRSA-N
XLogP4.65
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 73049361
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69476738
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71155924
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994130
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
4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid
CID 70336885
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(5-methyl-1,2-oxazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71155968
methyl (1S,4R,6S,18R)-14-amino-18-[2-(1-methylimidazol-2-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91180015
CID 89318194
CID 89318194
methyl (1S,4R,6R,7Z,14S,18R)-14-[(2-cyclopropylacetyl)amino]-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58994126
methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70863895
(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91175454

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 71155948) is methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3ccnc4cc(-c5nccn5C)sc34)C[C@H]1C(=O)N2.
What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is RVGWAYYQMUNDBV-QMIXTCRRSA-N. The full InChI is InChI=1S/C36H44N6O7S/c1-41-17-16-38-31(41)29-19-26-30(50-29)28(14-15-37-26)48-24-18-27-32(43)40-36(34(45)47-2)20-22(36)10-6-4-3-5-7-13-25(33(44)42(27)21-24)39-35(46)49-23-11-8-9-12-23/h6,10,14-17,19,22-25,27H,3-5,7-9,11-13,18,20-21H2,1-2H3,(H,39,46)(H,40,43)/b10-6-/t22-,24-,25+,27+,36-/m1/s1.
What are the key properties of methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 704.85 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 71155948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).