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

C34H43N7O7S — CID 58994133

About 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

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 (PubChem CID 58994133) has the molecular formula C34H43N7O7S and a molecular weight of 693.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58994133
• Molecular Formula: C34H43N7O7S
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.29
• IUPAC Name: 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
• SMILES: COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N1C[C@H](Oc3nc(-c4ccnn4C)nc4ccsc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C34H43N7O7S/c1-19(2)26(42)30(44)37-23-11-9-7-5-6-8-10-20-17-34(20,33(46)47-4)39-29(43)25-16-21(18-41(25)32(23)45)48-31-27-22(13-15-49-27)36-28(38-31)24-12-14-35-40(24)3/h8,10,12-15,19-21,23,25-26,42H,5-7,9,11,16-18H2,1-4H3,(H,37,44)(H,39,43)/b10-8-/t20-,21-,23+,25+,26+,34-/m1/s1
• InChIKey: RYQPJBIMPYKKAG-MIYYFPMFSA-N
• XLogP: 2.51
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N1C[C@H](Oc3nc(-c4ccnn4C)nc4ccsc34)C[C@H]1C(=O)N2.

What is the InChIKey of 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?

The InChIKey is RYQPJBIMPYKKAG-MIYYFPMFSA-N. The full InChI is InChI=1S/C34H43N7O7S/c1-19(2)26(42)30(44)37-23-11-9-7-5-6-8-10-20-17-34(20,33(46)47-4)39-29(43)25-16-21(18-41(25)32(23)45)48-31-27-22(13-15-49-27)36-28(38-31)24-12-14-35-40(24)3/h8,10,12-15,19-21,23,25-26,42H,5-7,9,11,16-18H2,1-4H3,(H,37,44)(H,39,43)/b10-8-/t20-,21-,23+,25+,26+,34-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 693.83 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58994133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).