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

C31H40N6O6 — CID 18483767

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18483767) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18483767
• Molecular Formula: C31H40N6O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H40N6O6/c1-18(2)14-24(29(40)37-26(31(42)43)15-19-8-4-3-5-9-19)36-30(41)25(35-28(39)22(32)12-13-27(33)38)16-20-17-34-23-11-7-6-10-21(20)23/h3-11,17-18,22,24-26,34H,12-16,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43)
• InChIKey: GVJSTEBZYOHABG-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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 18483767) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GVJSTEBZYOHABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-18(2)14-24(29(40)37-26(31(42)43)15-19-8-4-3-5-9-19)36-30(41)25(35-28(39)22(32)12-13-27(33)38)16-20-17-34-23-11-7-6-10-21(20)23/h3-11,17-18,22,24-26,34H,12-16,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,41)(H,37,40)(H,42,43).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).