benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C30H32N4O6 — CID 101232758

About benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 101232758) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 101232758
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H32N4O6/c31-29(38)24(16-21-10-4-1-5-11-21)33-27(36)18-26(35)32-19-28(37)34-25(17-22-12-6-2-7-13-22)30(39)40-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H2,31,38)(H,32,35)(H,33,36)(H,34,37)/t24-,25+/m1/s1
• InChIKey: GDELAVVPDWJHSF-RPBOFIJWSA-N
• XLogP: 1.18
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 101232758) is benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate is NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is GDELAVVPDWJHSF-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H32N4O6/c31-29(38)24(16-21-10-4-1-5-11-21)33-27(36)18-26(35)32-19-28(37)34-25(17-22-12-6-2-7-13-22)30(39)40-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H2,31,38)(H,32,35)(H,33,36)(H,34,37)/t24-,25+/m1/s1.

What are the key properties of benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 544.61 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101232758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).