benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate

C28H36N6O8 — CID 14521302

About benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 14521302) has the molecular formula C28H36N6O8 and a molecular weight of 584.63 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 14521302
• Molecular Formula: C28H36N6O8
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.26
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H36N6O8/c1-17(28(41)42-16-19-10-6-3-7-11-19)32-27(40)21(12-18-8-4-2-5-9-18)33-24(37)14-31-26(39)22(13-23(30)36)34-25(38)20(29)15-35/h2-11,17,20-22,35H,12-16,29H2,1H3,(H2,30,36)(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t17-,20-,21-,22-/m0/s1
• InChIKey: ZCANUWINICBQAQ-MQGJPIDWSA-N
• XLogP: -2.24
• TPSA: 232.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 14521302) is benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is ZCANUWINICBQAQ-MQGJPIDWSA-N. The full InChI is InChI=1S/C28H36N6O8/c1-17(28(41)42-16-19-10-6-3-7-11-19)32-27(40)21(12-18-8-4-2-5-9-18)33-24(37)14-31-26(39)22(13-23(30)36)34-25(38)20(29)15-35/h2-11,17,20-22,35H,12-16,29H2,1H3,(H2,30,36)(H,31,39)(H,32,40)(H,33,37)(H,34,38)/t17-,20-,21-,22-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate?

benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 584.63 g/mol, XLogP of -2.24, 16 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-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 14521302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).