[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium

C31H39N4O6+ — CID 143680812

About [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium

[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium (PubChem CID 143680812) has the molecular formula C31H39N4O6+ and a molecular weight of 563.68 g/mol. Its IUPAC name is [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium
• PubChem CID: 143680812
• Molecular Formula: C31H39N4O6+
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.29
• IUPAC Name: [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)CNC(=O)OC(C)(C)C)C([NH3+])=O
• InChI: InChI=1S/C31H38N4O6/c1-6-22-16-31(22,27(32)38)34-26(37)24-17-30(40-5,19-35(24)25(36)18-33-28(39)41-29(2,3)4)23-14-12-21(13-15-23)20-10-8-7-9-11-20/h6-15,22,24H,1,16-19H2,2-5H3,(H2,32,38)(H,33,39)(H,34,37)/p+1/t22-,24+,30+,31-/m1/s1
• InChIKey: IOISNNGLQSLKHN-OFGSMJAXSA-O
• XLogP: 2.15
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium?

The IUPAC name of [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium (CID 143680812) is [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium.

What is the SMILES notation for [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium?

The canonical SMILES for [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)CNC(=O)OC(C)(C)C)C([NH3+])=O.

What is the InChIKey of [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium?

The InChIKey is IOISNNGLQSLKHN-OFGSMJAXSA-O. The full InChI is InChI=1S/C31H38N4O6/c1-6-22-16-31(22,27(32)38)34-26(37)24-17-30(40-5,19-35(24)25(36)18-33-28(39)41-29(2,3)4)23-14-12-21(13-15-23)20-10-8-7-9-11-20/h6-15,22,24H,1,16-19H2,2-5H3,(H2,32,38)(H,33,39)(H,34,37)/p+1/t22-,24+,30+,31-/m1/s1.

What are the key properties of [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium?

[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium has a molecular weight of 563.68 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium is sourced from PubChem (CID 143680812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).