benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate

C38H50N4O6 — CID 10675839

About benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate

benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate (PubChem CID 10675839) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate
• PubChem CID: 10675839
• Molecular Formula: C38H50N4O6
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.37
• IUPAC Name: benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)CC(C(=O)N[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H50N4O6/c1-25(2)21-31(38(46)48-24-30-19-13-8-14-20-30)35(43)41-34(27(5)47-23-29-17-11-7-12-18-29)42-36(44)32(22-28-15-9-6-10-16-28)40-37(45)33(39)26(3)4/h6-20,25-27,31-34H,21-24,39H2,1-5H3,(H,40,45)(H,41,43)(H,42,44)/t27-,31?,32+,33+,34+/m1/s1
• InChIKey: OQSZSRAXCHPFTN-FXLGBRQISA-N
• XLogP: 4.27
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate?

The IUPAC name of benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate (CID 10675839) is benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate is CC(C)CC(C(=O)N[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate?

The InChIKey is OQSZSRAXCHPFTN-FXLGBRQISA-N. The full InChI is InChI=1S/C38H50N4O6/c1-25(2)21-31(38(46)48-24-30-19-13-8-14-20-30)35(43)41-34(27(5)47-23-29-17-11-7-12-18-29)42-36(44)32(22-28-15-9-6-10-16-28)40-37(45)33(39)26(3)4/h6-20,25-27,31-34H,21-24,39H2,1-5H3,(H,40,45)(H,41,43)(H,42,44)/t27-,31?,32+,33+,34+/m1/s1.

What are the key properties of benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate?

benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate has a molecular weight of 658.84 g/mol, XLogP of 4.27, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(1S,2R)-1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylmethoxypropyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 10675839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).