Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C₅₆H₆₅N₅O₉ — CID 147786382

About Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 147786382) has the molecular formula C₅₆H₆₅N₅O₉ and a molecular weight of 952.16 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 147786382
• Molecular Formula: C₅₆H₆₅N₅O₉
• Molecular Weight: 952.16 g/mol
• Exact Mass: 951.48
• IUPAC Name: tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: CN(C)C(=O)c1c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)OC(C)(C)C)c3ccccc3)cc2)[nH]c2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)OC(C)(C)C)c3ccccc3)cc12
• InChI: InChI=1S/C56H65N5O9/c1-55(2,3)69-47(63)33-40(36-17-11-9-12-18-36)52(66)60-29-15-21-44(60)46(62)32-35-23-28-43-42(31-35)49(54(68)59(7)8)50(58-43)38-24-26-39(27-25-38)57-51(65)45-22-16-30-61(45)53(67)41(37-19-13-10-14-20-37)34-48(64)70-56(4,5)6/h9-14,17-20,23-28,31,40-41,44-45,58H,15-16,21-22,29-30,32-34H2,1-8H3,(H,57,65)/t40-,41-,44+,45+/m1/s1
• InChIKey: HITORTFSSWAUOL-IEQLCYGESA-N
• XLogP: 8.60
• TPSA: 175.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.16
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 147786382) is tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CN(C)C(=O)c1c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)OC(C)(C)C)c3ccccc3)cc2)[nH]c2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)OC(C)(C)C)c3ccccc3)cc12.

What is the InChIKey of Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is HITORTFSSWAUOL-IEQLCYGESA-N. The full InChI is InChI=1S/C56H65N5O9/c1-55(2,3)69-47(63)33-40(36-17-11-9-12-18-36)52(66)60-29-15-21-44(60)46(62)32-35-23-28-43-42(31-35)49(54(68)59(7)8)50(58-43)38-24-26-39(27-25-38)57-51(65)45-22-16-30-61(45)53(67)41(37-19-13-10-14-20-37)34-48(64)70-56(4,5)6/h9-14,17-20,23-28,31,40-41,44-45,58H,15-16,21-22,29-30,32-34H2,1-8H3,(H,57,65)/t40-,41-,44+,45+/m1/s1.

What are the key properties of Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 952.16 g/mol, XLogP of 8.60, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-4-[(2S)-2-[2-[3-(dimethylcarbamoyl)-2-[4-[[(2S)-1-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 147786382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147786382 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.