(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide

C24H32N4O5S — CID 71696313

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide (PubChem CID 71696313) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide
• PubChem CID: 71696313
• Molecular Formula: C24H32N4O5S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.21
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide
• SMILES: CCCN[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C24H32N4O5S/c1-2-11-26-21(14-34)24(33)28-20(13-16-5-9-18(30)10-6-16)23(32)27-19(22(25)31)12-15-3-7-17(29)8-4-15/h3-10,19-21,26,29-30,34H,2,11-14H2,1H3,(H2,25,31)(H,27,32)(H,28,33)/t19-,20-,21-/m0/s1
• InChIKey: AUOFHGPNMBMUBQ-ACRUOGEOSA-N
• XLogP: 0.64
• TPSA: 153.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
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 (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide (CID 71696313) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide is CCCN[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide?

The InChIKey is AUOFHGPNMBMUBQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-2-11-26-21(14-34)24(33)28-20(13-16-5-9-18(30)10-6-16)23(32)27-19(22(25)31)12-15-3-7-17(29)8-4-15/h3-10,19-21,26,29-30,34H,2,11-14H2,1H3,(H2,25,31)(H,27,32)(H,28,33)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide?

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide has a molecular weight of 488.61 g/mol, XLogP of 0.64, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide is sourced from PubChem (CID 71696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).