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

C28H37N7O7 — CID 19945749

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

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 19945749) has the molecular formula C28H37N7O7 and a molecular weight of 583.65 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 19945749
• Molecular Formula: C28H37N7O7
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.28
• IUPAC Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C28H37N7O7/c1-3-15(2)24(35-25(38)19(29)10-16-12-31-20-7-5-4-6-18(16)20)27(40)33-21(8-9-23(36)37)26(39)34-22(28(41)42)11-17-13-30-14-32-17/h4-7,12-15,19,21-22,24,31H,3,8-11,29H2,1-2H3,(H,30,32)(H,33,40)(H,34,39)(H,35,38)(H,36,37)(H,41,42)
• InChIKey: HUBTYFVZLBQQDZ-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 232.39 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	583.65
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 19945749) is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is HUBTYFVZLBQQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O7/c1-3-15(2)24(35-25(38)19(29)10-16-12-31-20-7-5-4-6-18(16)20)27(40)33-21(8-9-23(36)37)26(39)34-22(28(41)42)11-17-13-30-14-32-17/h4-7,12-15,19,21-22,24,31H,3,8-11,29H2,1-2H3,(H,30,32)(H,33,40)(H,34,39)(H,35,38)(H,36,37)(H,41,42).

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

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 583.65 g/mol, XLogP of 0.45, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19945749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).