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

C32H39N7O6 — CID 19944802

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 19944802) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 19944802
• Molecular Formula: C32H39N7O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.30
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C32H39N7O6/c1-17(2)28(32(44)45)39-31(43)26(14-19-16-36-24-10-6-4-8-21(19)24)38-30(42)25(11-12-27(34)40)37-29(41)22(33)13-18-15-35-23-9-5-3-7-20(18)23/h3-10,15-17,22,25-26,28,35-36H,11-14,33H2,1-2H3,(H2,34,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)
• InChIKey: WKICXVCJKKHXRN-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 225.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 19944802) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is WKICXVCJKKHXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-17(2)28(32(44)45)39-31(43)26(14-19-16-36-24-10-6-4-8-21(19)24)38-30(42)25(11-12-27(34)40)37-29(41)22(33)13-18-15-35-23-9-5-3-7-20(18)23/h3-10,15-17,22,25-26,28,35-36H,11-14,33H2,1-2H3,(H2,34,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45).

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 617.71 g/mol, XLogP of 1.22, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19944802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).