4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C26H36N6O8 — CID 18480833

About 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18480833) has the molecular formula C26H36N6O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18480833
• Molecular Formula: C26H36N6O8
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.26
• IUPAC Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H36N6O8/c1-13(2)9-18(30-23(36)16(27)7-8-21(28)33)24(37)31-19(11-22(34)35)25(38)32-20(26(39)40)10-14-12-29-17-6-4-3-5-15(14)17/h3-6,12-13,16,18-20,29H,7-11,27H2,1-2H3,(H2,28,33)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)
• InChIKey: IZZYTXRGCXEMJG-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18480833) is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is IZZYTXRGCXEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O8/c1-13(2)9-18(30-23(36)16(27)7-8-21(28)33)24(37)31-19(11-22(34)35)25(38)32-20(26(39)40)10-14-12-29-17-6-4-3-5-15(14)17/h3-6,12-13,16,18-20,29H,7-11,27H2,1-2H3,(H2,28,33)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40).

What are the key properties of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 560.61 g/mol, XLogP of -0.64, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18480833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).