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

C29H38N4O8 — CID 18293782

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

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18293782) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18293782
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H38N4O8/c1-3-17(2)25(30)28(39)31-21(13-14-24(35)36)26(37)32-22(15-19-9-11-20(34)12-10-19)27(38)33-23(29(40)41)16-18-7-5-4-6-8-18/h4-12,17,21-23,25,34H,3,13-16,30H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)
• InChIKey: KFDJCNBVEAWTPK-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18293782) is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(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 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KFDJCNBVEAWTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-3-17(2)25(30)28(39)31-21(13-14-24(35)36)26(37)32-22(15-19-9-11-20(34)12-10-19)27(38)33-23(29(40)41)16-18-7-5-4-6-8-18/h4-12,17,21-23,25,34H,3,13-16,30H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41).

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

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 570.64 g/mol, XLogP of 0.95, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18293782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).