2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

C27H41N7O6S — CID 18309175

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18309175) has the molecular formula C27H41N7O6S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18309175
• Molecular Formula: C27H41N7O6S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.28
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C27H41N7O6S/c1-41-13-11-21(27(39)40)33-25(37)20(9-10-23(30)35)32-26(38)22(34-24(36)18(29)7-4-5-12-28)14-16-15-31-19-8-3-2-6-17(16)19/h2-3,6,8,15,18,20-22,31H,4-5,7,9-14,28-29H2,1H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,36)(H,39,40)
• InChIKey: XVZIEQMPMNCHLN-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18309175) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is XVZIEQMPMNCHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O6S/c1-41-13-11-21(27(39)40)33-25(37)20(9-10-23(30)35)32-26(38)22(34-24(36)18(29)7-4-5-12-28)14-16-15-31-19-8-3-2-6-17(16)19/h2-3,6,8,15,18,20-22,31H,4-5,7,9-14,28-29H2,1H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,36)(H,39,40).

What are the key properties of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 591.74 g/mol, XLogP of -0.28, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18309175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).