benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate

C49H57N5O9 — CID 118728022

About benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 118728022) has the molecular formula C49H57N5O9 and a molecular weight of 860.02 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
• PubChem CID: 118728022
• Molecular Formula: C49H57N5O9
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.42
• IUPAC Name: benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
• SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2=O)c1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C49H57N5O9/c1-32(2)26-40(46(59)50-33(3)47(60)53(4)41(28-35-18-10-6-11-19-35)49(62)63-31-36-20-12-7-13-21-36)51-43(56)30-42(55)39(27-34-16-8-5-9-17-34)52-45(58)37-22-14-23-38(29-37)48(61)54-25-15-24-44(54)57/h5-14,16-23,29,32-33,39-42,55H,15,24-28,30-31H2,1-4H3,(H,50,59)(H,51,56)(H,52,58)/t33-,39-,40-,41+,42-/m0/s1
• InChIKey: UEKHMUPGNUHPIL-VQSAVZBASA-N
• XLogP: 4.39
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate (CID 118728022) is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate is CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2=O)c1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

The InChIKey is UEKHMUPGNUHPIL-VQSAVZBASA-N. The full InChI is InChI=1S/C49H57N5O9/c1-32(2)26-40(46(59)50-33(3)47(60)53(4)41(28-35-18-10-6-11-19-35)49(62)63-31-36-20-12-7-13-21-36)51-43(56)30-42(55)39(27-34-16-8-5-9-17-34)52-45(58)37-22-14-23-38(29-37)48(61)54-25-15-24-44(54)57/h5-14,16-23,29,32-33,39-42,55H,15,24-28,30-31H2,1-4H3,(H,50,59)(H,51,56)(H,52,58)/t33-,39-,40-,41+,42-/m0/s1.

What are the key properties of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate?

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 860.02 g/mol, XLogP of 4.39, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(2-oxopyrrolidine-1-carbonyl)benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 118728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).