(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide

C54H95N7O8S — CID 118281221

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide (PubChem CID 118281221) has the molecular formula C54H95N7O8S and a molecular weight of 1002.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide
• PubChem CID: 118281221
• Molecular Formula: C54H95N7O8S
• Molecular Weight: 1002.46 g/mol
• Exact Mass: 1001.70
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide
• SMILES: CCCCCCCCCCCCCCCCC(NC(=O)CCCCCCCCCCCCC)C(=O)NC(CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NC
• InChI: InChI=1S/C54H95N7O8S/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-44(58-49(64)31-29-27-25-23-20-16-14-12-10-8-6-2)53(68)61-46(38-39-70-4)52(67)57-41-50(65)59-47(40-42-32-34-43(62)35-33-42)54(69)60-45(51(66)56-3)36-37-48(55)63/h32-35,44-47,62H,5-31,36-41H2,1-4H3,(H2,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,69)(H,61,68)/t44?,45-,46?,47-/m0/s1
• InChIKey: AHSGQWIDJACVJC-FBNXYUELSA-N
• XLogP: 8.33
• TPSA: 237.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.46
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide (CID 118281221) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide is CCCCCCCCCCCCCCCCC(NC(=O)CCCCCCCCCCCCC)C(=O)NC(CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NC.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide?

The InChIKey is AHSGQWIDJACVJC-FBNXYUELSA-N. The full InChI is InChI=1S/C54H95N7O8S/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-44(58-49(64)31-29-27-25-23-20-16-14-12-10-8-6-2)53(68)61-46(38-39-70-4)52(67)57-41-50(65)59-47(40-42-32-34-43(62)35-33-42)54(69)60-45(51(66)56-3)36-37-48(55)63/h32-35,44-47,62H,5-31,36-41H2,1-4H3,(H2,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,69)(H,61,68)/t44?,45-,46?,47-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide has a molecular weight of 1002.46 g/mol, XLogP of 8.33, 45 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 118281221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).