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

C32H38N6O11S — CID 19913498

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

2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 19913498) has the molecular formula C32H38N6O11S and a molecular weight of 714.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 19913498
• Molecular Formula: C32H38N6O11S
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.23
• IUPAC Name: 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C32H38N6O11S/c33-20(12-17-14-34-21-4-2-1-3-19(17)21)28(44)35-22(9-10-26(40)41)29(45)36-23(11-16-5-7-18(39)8-6-16)30(46)38-25(15-50)31(47)37-24(32(48)49)13-27(42)43/h1-8,14,20,22-25,34,39,50H,9-13,15,33H2,(H,35,44)(H,36,45)(H,37,47)(H,38,46)(H,40,41)(H,42,43)(H,48,49)
• InChIKey: SXBZHCZXXKRRBX-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 290.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 19913498) is 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is SXBZHCZXXKRRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O11S/c33-20(12-17-14-34-21-4-2-1-3-19(17)21)28(44)35-22(9-10-26(40)41)29(45)36-23(11-16-5-7-18(39)8-6-16)30(46)38-25(15-50)31(47)37-24(32(48)49)13-27(42)43/h1-8,14,20,22-25,34,39,50H,9-13,15,33H2,(H,35,44)(H,36,45)(H,37,47)(H,38,46)(H,40,41)(H,42,43)(H,48,49).

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

2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 714.75 g/mol, XLogP of -0.72, 19 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 19913498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).