4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C24H34N6O6S — CID 18298278

About 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18298278) has the molecular formula C24H34N6O6S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18298278
• Molecular Formula: C24H34N6O6S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H34N6O6S/c1-3-12(2)20(26)23(34)28-16(8-13-10-27-15-7-5-4-6-14(13)15)21(32)30-18(11-37)22(33)29-17(24(35)36)9-19(25)31/h4-7,10,12,16-18,20,27,37H,3,8-9,11,26H2,1-2H3,(H2,25,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)
• InChIKey: JOCJJYHCMNTCAY-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18298278) is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JOCJJYHCMNTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6S/c1-3-12(2)20(26)23(34)28-16(8-13-10-27-15-7-5-4-6-14(13)15)21(32)30-18(11-37)22(33)29-17(24(35)36)9-19(25)31/h4-7,10,12,16-18,20,27,37H,3,8-9,11,26H2,1-2H3,(H2,25,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36).

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

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 534.64 g/mol, XLogP of -0.57, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18298278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).