2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C25H34N6O8 — CID 18483633

About 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18483633) has the molecular formula C25H34N6O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18483633
• Molecular Formula: C25H34N6O8
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(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/C25H34N6O8/c1-12(2)21(25(38)39)31-24(37)18(10-20(33)34)30-23(36)17(29-22(35)15(26)7-8-19(27)32)9-13-11-28-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,21,28H,7-10,26H2,1-2H3,(H2,27,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)
• InChIKey: XOVUQVLFEOIKAL-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 18483633) is 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)C(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 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is XOVUQVLFEOIKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O8/c1-12(2)21(25(38)39)31-24(37)18(10-20(33)34)30-23(36)17(29-22(35)15(26)7-8-19(27)32)9-13-11-28-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,21,28H,7-10,26H2,1-2H3,(H2,27,32)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39).

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

2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 546.58 g/mol, XLogP of -1.03, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18483633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).