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

C28H38N8O6 — CID 22705965

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

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 22705965) has the molecular formula C28H38N8O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22705965
• Molecular Formula: C28H38N8O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.29
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C28H38N8O6/c1-15(2)9-19(29)25(38)35-23(11-17-13-31-14-33-17)27(40)36-22(10-16-12-32-20-6-4-3-5-18(16)20)26(39)34-21(28(41)42)7-8-24(30)37/h3-6,12-15,19,21-23,32H,7-11,29H2,1-2H3,(H2,30,37)(H,31,33)(H,34,39)(H,35,38)(H,36,40)(H,41,42)
• InChIKey: KUYOUMBLNKMRSL-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 238.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 22705965) is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is KUYOUMBLNKMRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O6/c1-15(2)9-19(29)25(38)35-23(11-17-13-31-14-33-17)27(40)36-22(10-16-12-32-20-6-4-3-5-18(16)20)26(39)34-21(28(41)42)7-8-24(30)37/h3-6,12-15,19,21-23,32H,7-11,29H2,1-2H3,(H2,30,37)(H,31,33)(H,34,39)(H,35,38)(H,36,40)(H,41,42).

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

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 582.66 g/mol, XLogP of -0.15, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22705965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).