(2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride

C28H39ClN4O5 — CID 131714199

About (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 131714199) has the molecular formula C28H39ClN4O5 and a molecular weight of 547.10 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 131714199
• Molecular Formula: C28H39ClN4O5
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.NCCCC[C@H](NCC(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H38N4O5.ClH/c29-16-8-7-14-22(27(35)32-17-9-15-24(32)28(36)37)30-19-25(33)23(18-20-10-3-1-4-11-20)31-26(34)21-12-5-2-6-13-21;/h1-6,10-13,22-25,30,33H,7-9,14-19,29H2,(H,31,34)(H,36,37);1H/t22-,23-,24-,25?;/m0./s1
• InChIKey: PLFHFCJGOOZZFK-QSECIODCSA-N
• XLogP: 1.97
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 131714199) is (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.NCCCC[C@H](NCC(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is PLFHFCJGOOZZFK-QSECIODCSA-N. The full InChI is InChI=1S/C28H38N4O5.ClH/c29-16-8-7-14-22(27(35)32-17-9-15-24(32)28(36)37)30-19-25(33)23(18-20-10-3-1-4-11-20)31-26(34)21-12-5-2-6-13-21;/h1-6,10-13,22-25,30,33H,7-9,14-19,29H2,(H,31,34)(H,36,37);1H/t22-,23-,24-,25?;/m0./s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride?

(2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 547.10 g/mol, XLogP of 1.97, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 131714199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).