prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate

C51H50N6O8 — CID 66824965

About prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate

prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate (PubChem CID 66824965) has the molecular formula C51H50N6O8 and a molecular weight of 875.00 g/mol. Its IUPAC name is prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
• PubChem CID: 66824965
• Molecular Formula: C51H50N6O8
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.37
• IUPAC Name: prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
• SMILES: C=C(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C51H50N6O8/c1-32(2)64-49(62)56-30-39(37-12-6-8-14-41(37)56)47(60)54-28-10-16-43(54)45(58)52-35-24-20-33(21-25-35)18-19-34-22-26-36(27-23-34)53-46(59)44-17-11-29-55(44)48(61)40-31-57(50(63)65-51(3,4)5)42-15-9-7-13-38(40)42/h6-9,12-15,18-27,30-31,43-44H,1,10-11,16-17,28-29H2,2-5H3,(H,52,58)(H,53,59)/b19-18+/t43-,44-/m0/s1
• InChIKey: GBGRRUBHFGZWHF-ABFADKMXSA-N
• XLogP: 9.55
• TPSA: 161.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?

The IUPAC name of prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate (CID 66824965) is prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate.

What is the SMILES notation for prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?

The canonical SMILES for prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate is C=C(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21.

What is the InChIKey of prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?

The InChIKey is GBGRRUBHFGZWHF-ABFADKMXSA-N. The full InChI is InChI=1S/C51H50N6O8/c1-32(2)64-49(62)56-30-39(37-12-6-8-14-41(37)56)47(60)54-28-10-16-43(54)45(58)52-35-24-20-33(21-25-35)18-19-34-22-26-36(27-23-34)53-46(59)44-17-11-29-55(44)48(61)40-31-57(50(63)65-51(3,4)5)42-15-9-7-13-38(40)42/h6-9,12-15,18-27,30-31,43-44H,1,10-11,16-17,28-29H2,2-5H3,(H,52,58)(H,53,59)/b19-18+/t43-,44-/m0/s1.

What are the key properties of prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate?

prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate has a molecular weight of 875.00 g/mol, XLogP of 9.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 66824965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).