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

C29H37N5O6S — CID 19954319

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19954319) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19954319
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C29H37N5O6S/c1-16(2)11-23(32-26(36)21(30)12-17-7-9-19(35)10-8-17)27(37)33-24(28(38)34-25(15-41)29(39)40)13-18-14-31-22-6-4-3-5-20(18)22/h3-10,14,16,21,23-25,31,35,41H,11-13,15,30H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)
• InChIKey: UEWYGTHPNHAOAS-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 186.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	1.50
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-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 19954319) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is UEWYGTHPNHAOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-16(2)11-23(32-26(36)21(30)12-17-7-9-19(35)10-8-17)27(37)33-24(28(38)34-25(15-41)29(39)40)13-18-14-31-22-6-4-3-5-20(18)22/h3-10,14,16,21,23-25,31,35,41H,11-13,15,30H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 583.71 g/mol, XLogP of 1.50, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).