(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide

C33H46N6O5 — CID 173255020

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 173255020) has the molecular formula C33H46N6O5 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 173255020
• Molecular Formula: C33H46N6O5
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.35
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C33H46N6O5/c1-23(30(41)37-26(22-40)20-24-12-5-3-6-13-24)36-32(43)29-17-11-19-39(29)33(44)27(16-9-10-18-34)38-31(42)28(35-2)21-25-14-7-4-8-15-25/h3-8,12-15,22-23,26-29,35H,9-11,16-21,34H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,26-,27-,28-,29-/m0/s1
• InChIKey: SAKQSWSJDSSBSI-CPFNYCBMSA-N
• XLogP: 0.85
• TPSA: 162.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide (CID 173255020) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SAKQSWSJDSSBSI-CPFNYCBMSA-N. The full InChI is InChI=1S/C33H46N6O5/c1-23(30(41)37-26(22-40)20-24-12-5-3-6-13-24)36-32(43)29-17-11-19-39(29)33(44)27(16-9-10-18-34)38-31(42)28(35-2)21-25-14-7-4-8-15-25/h3-8,12-15,22-23,26-29,35H,9-11,16-21,34H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 0.85, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173255020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).