(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide

C40H54N4O5 — CID 154454734

About (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (PubChem CID 154454734) has the molecular formula C40H54N4O5 and a molecular weight of 670.90 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
• PubChem CID: 154454734
• Molecular Formula: C40H54N4O5
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.41
• IUPAC Name: (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
• SMILES: CCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(=O)CC)([C@@H](C)CC)C2=O)c1
• InChI: InChI=1S/C40H54N4O5/c1-5-29(4)40(43-37(46)6-2)23-24-44(39(40)48)35(22-21-30-15-10-8-11-16-30)38(47)42-34(26-31-17-12-9-13-18-31)36(45)28-41-27-32-19-14-20-33(25-32)49-7-3/h8-20,25,29,34-36,41,45H,5-7,21-24,26-28H2,1-4H3,(H,42,47)(H,43,46)/t29-,34-,35-,36+,40-/m0/s1
• InChIKey: FOWFJPHKQJWOEB-OCMGNFTFSA-N
• XLogP: 4.81
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (CID 154454734) is (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide is CCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(=O)CC)([C@@H](C)CC)C2=O)c1.

What is the InChIKey of (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The InChIKey is FOWFJPHKQJWOEB-OCMGNFTFSA-N. The full InChI is InChI=1S/C40H54N4O5/c1-5-29(4)40(43-37(46)6-2)23-24-44(39(40)48)35(22-21-30-15-10-8-11-16-30)38(47)42-34(26-31-17-12-9-13-18-31)36(45)28-41-27-32-19-14-20-33(25-32)49-7-3/h8-20,25,29,34-36,41,45H,5-7,21-24,26-28H2,1-4H3,(H,42,47)(H,43,46)/t29-,34-,35-,36+,40-/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide has a molecular weight of 670.90 g/mol, XLogP of 4.81, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 154454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).