4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C23H30N6O8 — CID 18483614

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

4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18483614) has the molecular formula C23H30N6O8 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18483614
• Molecular Formula: C23H30N6O8
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.21
• IUPAC Name: 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H30N6O8/c1-11(23(36)37)27-21(34)17(9-19(31)32)29-22(35)16(28-20(33)14(24)6-7-18(25)30)8-12-10-26-15-5-3-2-4-13(12)15/h2-5,10-11,14,16-17,26H,6-9,24H2,1H3,(H2,25,30)(H,27,34)(H,28,33)(H,29,35)(H,31,32)(H,36,37)
• InChIKey: KWYJKIBZYGZARM-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18483614) is 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is KWYJKIBZYGZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O8/c1-11(23(36)37)27-21(34)17(9-19(31)32)29-22(35)16(28-20(33)14(24)6-7-18(25)30)8-12-10-26-15-5-3-2-4-13(12)15/h2-5,10-11,14,16-17,26H,6-9,24H2,1H3,(H2,25,30)(H,27,34)(H,28,33)(H,29,35)(H,31,32)(H,36,37).

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

4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 518.53 g/mol, XLogP of -1.66, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18483614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).