benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C48H40N4O6 — CID 58768807

About benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58768807) has the molecular formula C48H40N4O6 and a molecular weight of 768.87 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 58768807
• Molecular Formula: C48H40N4O6
• Molecular Weight: 768.87 g/mol
• Exact Mass: 768.29
• IUPAC Name: benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3Cc4ccccc4N3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C48H40N4O6/c53-45(43-29-37-15-7-9-17-41(37)51(43)47(55)57-31-35-11-3-1-4-12-35)49-39-25-21-33(22-26-39)19-20-34-23-27-40(28-24-34)50-46(54)44-30-38-16-8-10-18-42(38)52(44)48(56)58-32-36-13-5-2-6-14-36/h1-28,43-44H,29-32H2,(H,49,53)(H,50,54)/b20-19+/t43-,44-/m0/s1
• InChIKey: HUNYKHUMMGMAGO-LNZYACTFSA-N
• XLogP: 9.27
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.87
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 58768807) is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3Cc4ccccc4N3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is HUNYKHUMMGMAGO-LNZYACTFSA-N. The full InChI is InChI=1S/C48H40N4O6/c53-45(43-29-37-15-7-9-17-41(37)51(43)47(55)57-31-35-11-3-1-4-12-35)49-39-25-21-33(22-26-39)19-20-34-23-27-40(28-24-34)50-46(54)44-30-38-16-8-10-18-42(38)52(44)48(56)58-32-36-13-5-2-6-14-36/h1-28,43-44H,29-32H2,(H,49,53)(H,50,54)/b20-19+/t43-,44-/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 768.87 g/mol, XLogP of 9.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58768807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).