(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

C34H41N7O7S — CID 58994130

About (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

(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 (PubChem CID 58994130) has the molecular formula C34H41N7O7S and a molecular weight of 691.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58994130
• Molecular Formula: C34H41N7O7S
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.28
• IUPAC Name: (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
• SMILES: Cn1ccnc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2sccc2n1
• InChI: InChI=1S/C34H41N7O7S/c1-40-15-14-35-28(40)27-36-23-13-16-49-26(23)30(38-27)47-22-17-25-29(42)39-34(32(44)45)18-20(34)9-5-3-2-4-6-12-24(31(43)41(25)19-22)37-33(46)48-21-10-7-8-11-21/h5,9,13-16,20-22,24-25H,2-4,6-8,10-12,17-19H2,1H3,(H,37,46)(H,39,42)(H,44,45)/b9-5-/t20-,22+,24-,25-,34+/m0/s1
• InChIKey: ABSOLXMGSFUYLH-JOQSGFDISA-N
• XLogP: 3.96
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cn1ccnc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2sccc2n1.

What is the InChIKey of (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?

The InChIKey is ABSOLXMGSFUYLH-JOQSGFDISA-N. The full InChI is InChI=1S/C34H41N7O7S/c1-40-15-14-35-28(40)27-36-23-13-16-49-26(23)30(38-27)47-22-17-25-29(42)39-34(32(44)45)18-20(34)9-5-3-2-4-6-12-24(31(43)41(25)19-22)37-33(46)48-21-10-7-8-11-21/h5,9,13-16,20-22,24-25H,2-4,6-8,10-12,17-19H2,1H3,(H,37,46)(H,39,42)(H,44,45)/b9-5-/t20-,22+,24-,25-,34+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 691.81 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).