2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C27H40N6O6 — CID 19949751

About 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 19949751) has the molecular formula C27H40N6O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 19949751
• Molecular Formula: C27H40N6O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.30
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
• InChI: InChI=1S/C27H40N6O6/c1-14(2)11-21(27(38)39)32-25(36)20(9-10-22(29)34)31-26(37)23(15(3)4)33-24(35)18(28)12-16-13-30-19-8-6-5-7-17(16)19/h5-8,13-15,18,20-21,23,30H,9-12,28H2,1-4H3,(H2,29,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)
• InChIKey: SQUOXOKTJQLRIF-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 19949751) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

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

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

What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is SQUOXOKTJQLRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6/c1-14(2)11-21(27(38)39)32-25(36)20(9-10-22(29)34)31-26(37)23(15(3)4)33-24(35)18(28)12-16-13-30-19-8-6-5-7-17(16)19/h5-8,13-15,18,20-21,23,30H,9-12,28H2,1-4H3,(H2,29,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39).

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

2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 544.65 g/mol, XLogP of 0.54, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19949751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).