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

C27H32N6O7S — CID 19944008

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19944008) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19944008
• Molecular Formula: C27H32N6O7S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.21
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H32N6O7S/c28-18(10-15-12-30-19-4-2-1-3-17(15)19)24(36)33-22(13-41)26(38)31-20(9-14-5-7-16(34)8-6-14)25(37)32-21(27(39)40)11-23(29)35/h1-8,12,18,20-22,30,34,41H,9-11,13,28H2,(H2,29,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40)
• InChIKey: BJEDBZDKGLDQML-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 229.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 19944008) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is BJEDBZDKGLDQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c28-18(10-15-12-30-19-4-2-1-3-17(15)19)24(36)33-22(13-41)26(38)31-20(9-14-5-7-16(34)8-6-14)25(37)32-21(27(39)40)11-23(29)35/h1-8,12,18,20-22,30,34,41H,9-11,13,28H2,(H2,29,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40).

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 584.66 g/mol, XLogP of -0.67, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).