2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H32N6O6S — CID 18259730

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18259730) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18259730
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H32N6O6S/c28-18(14-40)24(35)31-20(10-15-6-2-1-3-7-15)25(36)32-21(12-23(29)34)26(37)33-22(27(38)39)11-16-13-30-19-9-5-4-8-17(16)19/h1-9,13,18,20-22,30,40H,10-12,14,28H2,(H2,29,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)
• InChIKey: BWKYTRVWIYYSQI-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	-0.38
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 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18259730) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is BWKYTRVWIYYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S/c28-18(14-40)24(35)31-20(10-15-6-2-1-3-7-15)25(36)32-21(12-23(29)34)26(37)33-22(27(38)39)11-16-13-30-19-9-5-4-8-17(16)19/h1-9,13,18,20-22,30,40H,10-12,14,28H2,(H2,29,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 568.66 g/mol, XLogP of -0.38, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18259730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).