(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid

C54H70N6O10S2 — CID 44563791

About (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 44563791) has the molecular formula C54H70N6O10S2 and a molecular weight of 1027.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 44563791
• Molecular Formula: C54H70N6O10S2
• Molecular Weight: 1027.32 g/mol
• Exact Mass: 1026.46
• IUPAC Name: (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C54H70N6O10S2/c1-38(2)33-44(51(64)58-43(50(55)63)34-41-19-11-5-12-20-41)59-52(65)46(56-48(61)25-23-39-15-7-3-8-16-39)36-71-31-29-69-27-28-70-30-32-72-37-47(57-49(62)26-24-40-17-9-4-10-18-40)53(66)60-45(54(67)68)35-42-21-13-6-14-22-42/h3-22,38,43-47H,23-37H2,1-2H3,(H2,55,63)(H,56,61)(H,57,62)(H,58,64)(H,59,65)(H,60,66)(H,67,68)/t43-,44-,45-,46-,47-/m0/s1
• InChIKey: HRGPYVNRLXCDAX-RGZYMCLJSA-N
• XLogP: 4.28
• TPSA: 244.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.32
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid (CID 44563791) is (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HRGPYVNRLXCDAX-RGZYMCLJSA-N. The full InChI is InChI=1S/C54H70N6O10S2/c1-38(2)33-44(51(64)58-43(50(55)63)34-41-19-11-5-12-20-41)59-52(65)46(56-48(61)25-23-39-15-7-3-8-16-39)36-71-31-29-69-27-28-70-30-32-72-37-47(57-49(62)26-24-40-17-9-4-10-18-40)53(66)60-45(54(67)68)35-42-21-13-6-14-22-42/h3-22,38,43-47H,23-37H2,1-2H3,(H2,55,63)(H,56,61)(H,57,62)(H,58,64)(H,59,65)(H,60,66)(H,67,68)/t43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1027.32 g/mol, XLogP of 4.28, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 44563791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).