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

C33H38N6O7S — CID 58994076

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ncco4)nc4ccsc34)C[C@H]1C(=O)N2
InChIInChI=1S/C33H38N6O7S/c1-44-32(43)33-17-20(33)7-5-3-2-4-6-8-23(35-25(40)15-19-9-10-19)31(42)39-18-21(16-24(39)28(41)38-33)46-29-26-22(11-14-47-26)36-27(37-29)30-34-12-13-45-30/h5,7,11-14,19-21,23-24H,2-4,6,8-10,15-18H2,1H3,(H,35,40)(H,38,41)/b7-5-/t20-,21+,23-,24-,33+/m0/s1
InChIKeyORXAVLVCQZKPCM-UZQNLNPRSA-N
MW662.77 g/mol
LogP3.55
Rot. Bonds7

About 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

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 (PubChem CID 58994076) has the molecular formula C33H38N6O7S and a molecular weight of 662.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58994076
Molecular FormulaC33H38N6O7S
Molecular Weight662.77 g/mol
Exact Mass662.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ncco4)nc4ccsc34)C[C@H]1C(=O)N2
InChIInChI=1S/C33H38N6O7S/c1-44-32(43)33-17-20(33)7-5-3-2-4-6-8-23(35-25(40)15-19-9-10-19)31(42)39-18-21(16-24(39)28(41)38-33)46-29-26-22(11-14-47-26)36-27(37-29)30-34-12-13-45-30/h5,7,11-14,19-21,23-24H,2-4,6,8-10,15-18H2,1H3,(H,35,40)(H,38,41)/b7-5-/t20-,21+,23-,24-,33+/m0/s1
InChIKeyORXAVLVCQZKPCM-UZQNLNPRSA-N
XLogP3.55
TPSA165.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 53.55
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-[(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 with MolForge

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Related Compounds

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)-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-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-18-[2-(2-methylpyrazol-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 58994133
(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
(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,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,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
CID 89318194
CID 89318194
methyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[2-(2,5-dimethylpyrazol-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 58994110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ncco4)nc4ccsc34)C[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is ORXAVLVCQZKPCM-UZQNLNPRSA-N. The full InChI is InChI=1S/C33H38N6O7S/c1-44-32(43)33-17-20(33)7-5-3-2-4-6-8-23(35-25(40)15-19-9-10-19)31(42)39-18-21(16-24(39)28(41)38-33)46-29-26-22(11-14-47-26)36-27(37-29)30-34-12-13-45-30/h5,7,11-14,19-21,23-24H,2-4,6,8-10,15-18H2,1H3,(H,35,40)(H,38,41)/b7-5-/t20-,21+,23-,24-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.77 g/mol, XLogP of 3.55, 7 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-[(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 is sourced from PubChem (CID 58994076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).