4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C25H33N5O9 — CID 19943365

About 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 19943365) has the molecular formula C25H33N5O9 and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 19943365
• Molecular Formula: C25H33N5O9
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H33N5O9/c1-12(2)21(25(38)39)30-23(36)17(7-8-19(31)32)28-24(37)18(10-20(33)34)29-22(35)15(26)9-13-11-27-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,21,27H,7-10,26H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: VWORXDJPMRZDQG-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 241.01 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	547.57
LogP ≤ 5	-0.43
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-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 19943365) is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is VWORXDJPMRZDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O9/c1-12(2)21(25(38)39)30-23(36)17(7-8-19(31)32)28-24(37)18(10-20(33)34)29-22(35)15(26)9-13-11-27-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,21,27H,7-10,26H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)(H,31,32)(H,33,34)(H,38,39).

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

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 547.57 g/mol, XLogP of -0.43, 15 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-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19943365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).