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

C38H50N4O6 — CID 10699518

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

benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate (PubChem CID 10699518) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
• PubChem CID: 10699518
• Molecular Formula: C38H50N4O6
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.37
• IUPAC Name: benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)[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)21-32(38(46)48-24-30-19-13-8-14-20-30)41-37(45)34(27(5)47-23-29-17-11-7-12-18-29)42-35(43)31(22-28-15-9-6-10-16-28)40-36(44)33(39)26(3)4/h6-20,25-27,31-34H,21-24,39H2,1-5H3,(H,40,44)(H,41,45)(H,42,43)/t27-,31+,32+,33+,34+/m1/s1
• InChIKey: ZXXNGTKJYNYNOV-IUJFHHLOSA-N
• XLogP: 4.06
• 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	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate (CID 10699518) is benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate.

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

The canonical SMILES for benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[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 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate?

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

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

benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate has a molecular weight of 658.84 g/mol, XLogP of 4.06, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10699518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).