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

C36H41N5O6S — CID 58994126

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3cc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H41N5O6S/c1-46-35(45)36-20-23(36)9-5-3-2-4-6-11-27(39-31(42)17-22-12-13-22)34(44)41-21-24(18-29(41)33(43)40-36)47-30-19-28(25-10-7-8-15-37-25)38-26-14-16-48-32(26)30/h5,7-10,14-16,19,22-24,27,29H,2-4,6,11-13,17-18,20-21H2,1H3,(H,39,42)(H,40,43)/b9-5-/t23-,24+,27-,29-,36+/m0/s1
InChIKeyCRKJMEBHQFDNST-YSVSKPEBSA-N
MW671.82 g/mol
LogP4.56
Rot. Bonds7

About 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

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 (PubChem CID 58994126) has the molecular formula C36H41N5O6S and a molecular weight of 671.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58994126
Molecular FormulaC36H41N5O6S
Molecular Weight671.82 g/mol
Exact Mass671.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3cc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H41N5O6S/c1-46-35(45)36-20-23(36)9-5-3-2-4-6-11-27(39-31(42)17-22-12-13-22)34(44)41-21-24(18-29(41)33(43)40-36)47-30-19-28(25-10-7-8-15-37-25)38-26-14-16-48-32(26)30/h5,7-10,14-16,19,22-24,27,29H,2-4,6,11-13,17-18,20-21H2,1H3,(H,39,42)(H,40,43)/b9-5-/t23-,24+,27-,29-,36+/m0/s1
InChIKeyCRKJMEBHQFDNST-YSVSKPEBSA-N
XLogP4.56
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 89318194
CID 89318194
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,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
(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-carboxylic acid
CID 70326811
methyl (1S,4R,6R,7Z,14S,18R)-14-[(2-cyclopropylacetyl)amino]-18-[2-(1,3-oxazol-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 58994076
methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58994111
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994099
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477277
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
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
cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 25134001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3cc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is CRKJMEBHQFDNST-YSVSKPEBSA-N. The full InChI is InChI=1S/C36H41N5O6S/c1-46-35(45)36-20-23(36)9-5-3-2-4-6-11-27(39-31(42)17-22-12-13-22)34(44)41-21-24(18-29(41)33(43)40-36)47-30-19-28(25-10-7-8-15-37-25)38-26-14-16-48-32(26)30/h5,7-10,14-16,19,22-24,27,29H,2-4,6,11-13,17-18,20-21H2,1H3,(H,39,42)(H,40,43)/b9-5-/t23-,24+,27-,29-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 671.82 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58994126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).