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

C30H37N7O5S — CID 58994110

About 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

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 (PubChem CID 58994110) has the molecular formula C30H37N7O5S and a molecular weight of 607.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58994110
• Molecular Formula: C30H37N7O5S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.26
• IUPAC Name: 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
• SMILES: COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](Oc3nc(-c4cc(C)nn4C)nc4ccsc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C30H37N7O5S/c1-17-13-22(36(2)35-17)25-32-21-11-12-43-24(21)27(33-25)42-19-14-23-26(38)34-30(29(40)41-3)15-18(30)9-7-5-4-6-8-10-20(31)28(39)37(23)16-19/h7,9,11-13,18-20,23H,4-6,8,10,14-16,31H2,1-3H3,(H,34,38)/b9-7-/t18-,19+,20-,23-,30+/m0/s1
• InChIKey: SAQXNRZDQQKSRP-PBGPKCDLSA-N
• XLogP: 2.64
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](Oc3nc(-c4cc(C)nn4C)nc4ccsc34)C[C@H]1C(=O)N2.

What is the InChIKey of 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?

The InChIKey is SAQXNRZDQQKSRP-PBGPKCDLSA-N. The full InChI is InChI=1S/C30H37N7O5S/c1-17-13-22(36(2)35-17)25-32-21-11-12-43-24(21)27(33-25)42-19-14-23-26(38)34-30(29(40)41-3)15-18(30)9-7-5-4-6-8-10-20(31)28(39)37(23)16-19/h7,9,11-13,18-20,23H,4-6,8,10,14-16,31H2,1-3H3,(H,34,38)/b9-7-/t18-,19+,20-,23-,30+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 607.74 g/mol, XLogP of 2.64, 4 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-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 is sourced from PubChem (CID 58994110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).