benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate

C35H44N6O8 — CID 14211515

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate (PubChem CID 14211515) has the molecular formula C35H44N6O8 and a molecular weight of 676.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate
• PubChem CID: 14211515
• Molecular Formula: C35H44N6O8
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.32
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H44N6O8/c1-20(2)30(41-33(46)28(17-29(37)43)39-31(44)26(36)18-42)34(47)40-27(16-24-14-9-13-23-12-7-8-15-25(23)24)32(45)38-21(3)35(48)49-19-22-10-5-4-6-11-22/h4-15,20-21,26-28,30,42H,16-19,36H2,1-3H3,(H2,37,43)(H,38,45)(H,39,44)(H,40,47)(H,41,46)/t21-,26-,27-,28-,30-/m0/s1
• InChIKey: WUFFRQXMBCZPKG-ZODAUBMMSA-N
• XLogP: -0.06
• TPSA: 232.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate (CID 14211515) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate?

The InChIKey is WUFFRQXMBCZPKG-ZODAUBMMSA-N. The full InChI is InChI=1S/C35H44N6O8/c1-20(2)30(41-33(46)28(17-29(37)43)39-31(44)26(36)18-42)34(47)40-27(16-24-14-9-13-23-12-7-8-15-25(23)24)32(45)38-21(3)35(48)49-19-22-10-5-4-6-11-22/h4-15,20-21,26-28,30,42H,16-19,36H2,1-3H3,(H2,37,43)(H,38,45)(H,39,44)(H,40,47)(H,41,46)/t21-,26-,27-,28-,30-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate has a molecular weight of 676.77 g/mol, XLogP of -0.06, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate is sourced from PubChem (CID 14211515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).