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

C29H35N7O5S — CID 91180015

About 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

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 (PubChem CID 91180015) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91180015
• Molecular Formula: C29H35N7O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.24
• IUPAC Name: 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
• SMILES: COC(=O)[C@@]12C[C@H]1C=CCCCCCC(N)C(=O)N1C[C@H](Oc3nc(-c4nccn4C)nc4ccsc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C29H35N7O5S/c1-35-12-11-31-24(35)23-32-20-10-13-42-22(20)26(33-23)41-18-14-21-25(37)34-29(28(39)40-2)15-17(29)8-6-4-3-5-7-9-19(30)27(38)36(21)16-18/h6,8,10-13,17-19,21H,3-5,7,9,14-16,30H2,1-2H3,(H,34,37)/t17-,18-,19?,21+,29-/m1/s1
• InChIKey: SPUFCPPNSVLTKM-FLCSDYQPSA-N
• XLogP: 2.34
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	2.34
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,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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@@]12C[C@H]1C=CCCCCCC(N)C(=O)N1C[C@H](Oc3nc(-c4nccn4C)nc4ccsc34)C[C@H]1C(=O)N2.

What is the InChIKey of 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?

The InChIKey is SPUFCPPNSVLTKM-FLCSDYQPSA-N. The full InChI is InChI=1S/C29H35N7O5S/c1-35-12-11-31-24(35)23-32-20-10-13-42-22(20)26(33-23)41-18-14-21-25(37)34-29(28(39)40-2)15-17(29)8-6-4-3-5-7-9-19(30)27(38)36(21)16-18/h6,8,10-13,17-19,21H,3-5,7,9,14-16,30H2,1-2H3,(H,34,37)/t17-,18-,19?,21+,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 593.71 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91180015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).