trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C36H44N6O7S — CID 69478874

About trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 69478874) has the molecular formula C36H44N6O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 69478874
• Molecular Formula: C36H44N6O7S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.30
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3sccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C
• InChI: InChI=1S/C36H44N6O7S/c1-6-8-9-10-11-15-26(38-34(47)49-35(3,4)5)32(44)42-21-23(19-27(42)29(43)41-36(33(45)46)20-22(36)7-2)48-30-24-16-18-50-31(24)40-28(39-30)25-14-12-13-17-37-25/h6-7,12-14,16-18,22-23,26-27H,1-2,8-11,15,19-21H2,3-5H3,(H,38,47)(H,41,43)(H,45,46)/t22-,23-,26+,27+,36-/m1/s1
• InChIKey: SXUNOTNGSBXTRH-ARNHZDJZSA-N
• XLogP: 5.28
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 69478874) is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3sccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C.

What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is SXUNOTNGSBXTRH-ARNHZDJZSA-N. The full InChI is InChI=1S/C36H44N6O7S/c1-6-8-9-10-11-15-26(38-34(47)49-35(3,4)5)32(44)42-21-23(19-27(42)29(43)41-36(33(45)46)20-22(36)7-2)48-30-24-16-18-50-31(24)40-28(39-30)25-14-12-13-17-37-25/h6-7,12-14,16-18,22-23,26-27H,1-2,8-11,15,19-21H2,3-5H3,(H,38,47)(H,41,43)(H,45,46)/t22-,23-,26+,27+,36-/m1/s1.

What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 704.85 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69478874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).