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

C31H42N6O8 — CID 14211504

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

benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 14211504) has the molecular formula C31H42N6O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 14211504
• Molecular Formula: C31H42N6O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.31
• IUPAC Name: benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CO)C(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H42N6O8/c1-18(2)26(37-29(42)24(15-25(33)39)35-27(40)22(32)16-38)30(43)36-23(14-20-10-6-4-7-11-20)28(41)34-19(3)31(44)45-17-21-12-8-5-9-13-21/h4-13,18-19,22-24,26,38H,14-17,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,40)(H,36,43)(H,37,42)
• InChIKey: BFGGUSIFWZNZMT-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 232.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 14211504) is benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

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

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

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

The InChIKey is BFGGUSIFWZNZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O8/c1-18(2)26(37-29(42)24(15-25(33)39)35-27(40)22(32)16-38)30(43)36-23(14-20-10-6-4-7-11-20)28(41)34-19(3)31(44)45-17-21-12-8-5-9-13-21/h4-13,18-19,22-24,26,38H,14-17,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,40)(H,36,43)(H,37,42).

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

benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 626.71 g/mol, XLogP of -1.22, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 14211504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).