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

C27H40N6O6S — CID 18483803

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18483803) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18483803
• Molecular Formula: C27H40N6O6S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCSC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C27H40N6O6S/c1-4-15(2)23(27(38)39)33-25(36)20(11-12-40-3)31-26(37)21(32-24(35)18(28)9-10-22(29)34)13-16-14-30-19-8-6-5-7-17(16)19/h5-8,14-15,18,20-21,23,30H,4,9-13,28H2,1-3H3,(H2,29,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39)
• InChIKey: RADZSRKMHCWMCJ-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 18483803) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

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

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

The InChIKey is RADZSRKMHCWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6S/c1-4-15(2)23(27(38)39)33-25(36)20(11-12-40-3)31-26(37)21(32-24(35)18(28)9-10-22(29)34)13-16-14-30-19-8-6-5-7-17(16)19/h5-8,14-15,18,20-21,23,30H,4,9-13,28H2,1-3H3,(H2,29,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 576.72 g/mol, XLogP of 0.64, 17 rotatable bonds, 7 hydrogen bond donors, and 7 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-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18483803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).