2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C32H39N7O6 — CID 18499624

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18499624) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18499624
• Molecular Formula: C32H39N7O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.30
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C32H39N7O6/c1-18(2)11-26(30(42)39-28(32(44)45)12-19-7-9-22(40)10-8-19)38-31(43)27(13-20-15-35-25-6-4-3-5-23(20)25)37-29(41)24(33)14-21-16-34-17-36-21/h3-10,15-18,24,26-28,35,40H,11-14,33H2,1-2H3,(H,34,36)(H,37,41)(H,38,43)(H,39,42)(H,44,45)
• InChIKey: WTIUQDOSKCMOKH-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 215.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18499624) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WTIUQDOSKCMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-18(2)11-26(30(42)39-28(32(44)45)12-19-7-9-22(40)10-8-19)38-31(43)27(13-20-15-35-25-6-4-3-5-23(20)25)37-29(41)24(33)14-21-16-34-17-36-21/h3-10,15-18,24,26-28,35,40H,11-14,33H2,1-2H3,(H,34,36)(H,37,41)(H,38,43)(H,39,42)(H,44,45).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 617.71 g/mol, XLogP of 1.54, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18499624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).