(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

C54H68FN11O15S2 — CID 158296374

About (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 158296374) has the molecular formula C54H68FN11O15S2 and a molecular weight of 1194.33 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 158296374
• Molecular Formula: C54H68FN11O15S2
• Molecular Weight: 1194.33 g/mol
• Exact Mass: 1193.43
• IUPAC Name: (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)c2ccc(F)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C54H68FN11O15S2/c1-34-11-15-36(16-12-34)54(2,37-17-21-40(67)22-18-37)24-23-46(70)59-42(50(74)75)31-48(72)60-43(51(76)77)32-47(71)58-41(49(73)57-25-28-81-30-29-80-27-6-9-44(68)35-13-19-38(55)20-14-35)8-3-4-26-66-33-39(62-65-66)7-5-10-45(69)61-52-63-64-53(82-52)83(56,78)79/h11-22,33,41-43,67H,3-10,23-32H2,1-2H3,(H,57,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,56,78,79)(H,61,63,69)/t41-,42-,43-,54?/m0/s1
• InChIKey: OZQXVLSGUPWMNZ-CUIZTHBGSA-N
• XLogP: 3.06
• TPSA: 392.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.33
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (CID 158296374) is (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)c2ccc(F)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.

What is the InChIKey of (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OZQXVLSGUPWMNZ-CUIZTHBGSA-N. The full InChI is InChI=1S/C54H68FN11O15S2/c1-34-11-15-36(16-12-34)54(2,37-17-21-40(67)22-18-37)24-23-46(70)59-42(50(74)75)31-48(72)60-43(51(76)77)32-47(71)58-41(49(73)57-25-28-81-30-29-80-27-6-9-44(68)35-13-19-38(55)20-14-35)8-3-4-26-66-33-39(62-65-66)7-5-10-45(69)61-52-63-64-53(82-52)83(56,78)79/h11-22,33,41-43,67H,3-10,23-32H2,1-2H3,(H,57,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,56,78,79)(H,61,63,69)/t41-,42-,43-,54?/m0/s1.

What are the key properties of (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1194.33 g/mol, XLogP of 3.06, 37 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158296374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).