5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C25H34N6O7 — CID 19948707

About 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 19948707) has the molecular formula C25H34N6O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 19948707
• Molecular Formula: C25H34N6O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.25
• IUPAC Name: 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H34N6O7/c1-13(32)21(30-22(34)16(26)11-14-12-28-17-6-3-2-5-15(14)17)24(36)31-10-4-7-19(31)23(35)29-18(25(37)38)8-9-20(27)33/h2-3,5-6,12-13,16,18-19,21,28,32H,4,7-11,26H2,1H3,(H2,27,33)(H,29,35)(H,30,34)(H,37,38)
• InChIKey: BEVYAQHJNUERLJ-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 220.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 19948707) is 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is BEVYAQHJNUERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O7/c1-13(32)21(30-22(34)16(26)11-14-12-28-17-6-3-2-5-15(14)17)24(36)31-10-4-7-19(31)23(35)29-18(25(37)38)8-9-20(27)33/h2-3,5-6,12-13,16,18-19,21,28,32H,4,7-11,26H2,1H3,(H2,27,33)(H,29,35)(H,30,34)(H,37,38).

What are the key properties of 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 530.58 g/mol, XLogP of -1.27, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).