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

C33H41N7O6 — CID 19944660

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19944660) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 19944660
• Molecular Formula: C33H41N7O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H41N7O6/c1-18(2)13-27(32(44)40-28(33(45)46)15-20-17-37-25-10-6-4-8-22(20)25)39-31(43)26(11-12-29(35)41)38-30(42)23(34)14-19-16-36-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,36-37H,11-15,34H2,1-2H3,(H2,35,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46)
• InChIKey: YJUGZEMTXIJJJK-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 225.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	1.61
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]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19944660) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

The InChIKey is YJUGZEMTXIJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-18(2)13-27(32(44)40-28(33(45)46)15-20-17-37-25-10-6-4-8-22(20)25)39-31(43)26(11-12-29(35)41)38-30(42)23(34)14-19-16-36-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,36-37H,11-15,34H2,1-2H3,(H2,35,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46).

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 631.73 g/mol, XLogP of 1.61, 16 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]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19944660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).