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

C35H40N6O7S — CID 58994111

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4sccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C35H40N6O7S/c1-46-33(44)35-19-21(35)10-5-3-2-4-6-14-26(37-34(45)48-22-11-9-12-22)32(43)41-20-23(18-27(41)29(42)40-35)47-30-24-15-17-49-31(24)39-28(38-30)25-13-7-8-16-36-25/h5,7-8,10,13,15-17,21-23,26-27H,2-4,6,9,11-12,14,18-20H2,1H3,(H,37,45)(H,40,42)/b10-5-/t21-,23+,26-,27-,35+/m0/s1
InChIKeyPNWZWMBVHAMNAJ-DSXANEJTSA-N
MW688.81 g/mol
LogP4.32
Rot. Bonds6

About 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

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 (PubChem CID 58994111) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58994111
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4sccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C35H40N6O7S/c1-46-33(44)35-19-21(35)10-5-3-2-4-6-14-26(37-34(45)48-22-11-9-12-22)32(43)41-20-23(18-27(41)29(42)40-35)47-30-24-15-17-49-31(24)39-28(38-30)25-13-7-8-16-36-25/h5,7-8,10,13,15-17,21-23,26-27H,2-4,6,9,11-12,14,18-20H2,1H3,(H,37,45)(H,40,42)/b10-5-/t21-,23+,26-,27-,35+/m0/s1
InChIKeyPNWZWMBVHAMNAJ-DSXANEJTSA-N
XLogP4.32
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-carboxylic acid
CID 69477399
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid
CID 69476719
(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)-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
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
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
CID 89318194
CID 89318194
(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,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,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-carboxylic acid
CID 69477481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4sccc34)C[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is PNWZWMBVHAMNAJ-DSXANEJTSA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-46-33(44)35-19-21(35)10-5-3-2-4-6-14-26(37-34(45)48-22-11-9-12-22)32(43)41-20-23(18-27(41)29(42)40-35)47-30-24-15-17-49-31(24)39-28(38-30)25-13-7-8-16-36-25/h5,7-8,10,13,15-17,21-23,26-27H,2-4,6,9,11-12,14,18-20H2,1H3,(H,37,45)(H,40,42)/b10-5-/t21-,23+,26-,27-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58994111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).