trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C23H39N3O6 — CID 89152771

About trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 89152771) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 89152771
• Molecular Formula: C23H39N3O6
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.28
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(O)[C@H](CCCCC)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H39N3O6/c1-6-8-9-11-16(24-21(31)32-22(3,4)5)19(28)26-13-10-12-17(26)18(27)25-23(20(29)30)14-15(23)7-2/h7,15-17,19,28H,2,6,8-14H2,1,3-5H3,(H,24,31)(H,25,27)(H,29,30)/t15-,16+,17+,19?,23-/m1/s1
• InChIKey: OYUNKZOEVAZSOJ-JAUQFZSISA-N
• XLogP: 2.39
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 89152771) is trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(O)[C@H](CCCCC)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is OYUNKZOEVAZSOJ-JAUQFZSISA-N. The full InChI is InChI=1S/C23H39N3O6/c1-6-8-9-11-16(24-21(31)32-22(3,4)5)19(28)26-13-10-12-17(26)18(27)25-23(20(29)30)14-15(23)7-2/h7,15-17,19,28H,2,6,8-14H2,1,3-5H3,(H,24,31)(H,25,27)(H,29,30)/t15-,16+,17+,19?,23-/m1/s1.

What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89152771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).