5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

C27H33N5O9 — CID 22654446

About 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (PubChem CID 22654446) has the molecular formula C27H33N5O9 and a molecular weight of 571.59 g/mol. Its IUPAC name is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 22654446
• Molecular Formula: C27H33N5O9
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.23
• IUPAC Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H33N5O9/c28-18(14-22(29)34)24(37)30-19(10-11-23(35)36)25(38)31-20(12-16-6-8-17(33)9-7-16)26(39)32-21(27(40)41)13-15-4-2-1-3-5-15/h1-9,18-21,33H,10-14,28H2,(H2,29,34)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41)
• InChIKey: VYLZEXJKGGPAGU-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (CID 22654446) is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is NC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The InChIKey is VYLZEXJKGGPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O9/c28-18(14-22(29)34)24(37)30-19(10-11-23(35)36)25(38)31-20(12-16-6-8-17(33)9-7-16)26(39)32-21(27(40)41)13-15-4-2-1-3-5-15/h1-9,18-21,33H,10-14,28H2,(H2,29,34)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41).

What are the key properties of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid has a molecular weight of 571.59 g/mol, XLogP of -1.22, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22654446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).