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

C31H40N6O6 — CID 19944636

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19944636) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19944636
• Molecular Formula: C31H40N6O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H40N6O6/c1-3-18(2)27(30(41)36-25(31(42)43)15-19-9-5-4-6-10-19)37-29(40)24(13-14-26(33)38)35-28(39)22(32)16-20-17-34-23-12-8-7-11-21(20)23/h4-12,17-18,22,24-25,27,34H,3,13-16,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43)
• InChIKey: JFVDHKNIEZSXIB-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
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-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 19944636) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic 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-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)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-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JFVDHKNIEZSXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-3-18(2)27(30(41)36-25(31(42)43)15-19-9-5-4-6-10-19)37-29(40)24(13-14-26(33)38)35-28(39)22(32)16-20-17-34-23-12-8-7-11-21(20)23/h4-12,17-18,22,24-25,27,34H,3,13-16,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43).

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 592.70 g/mol, XLogP of 1.13, 16 rotatable bonds, 7 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-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19944636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).