3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C26H31N5O8 — CID 18247576

About 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247576) has the molecular formula C26H31N5O8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247576
• Molecular Formula: C26H31N5O8
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H31N5O8/c27-17(13-22(33)34)23(35)29-19(14-21(28)32)25(37)30-18(11-15-7-3-1-4-8-15)24(36)31-20(26(38)39)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14,27H2,(H2,28,32)(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)
• InChIKey: WROVABQPIHWUNZ-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247576) is 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WROVABQPIHWUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O8/c27-17(13-22(33)34)23(35)29-19(14-21(28)32)25(37)30-18(11-15-7-3-1-4-8-15)24(36)31-20(26(38)39)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14,27H2,(H2,28,32)(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39).

What are the key properties of 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 541.56 g/mol, XLogP of -1.31, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).