(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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

C53H67FN12O15S2 — CID 158296373

About (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 158296373) has the molecular formula C53H67FN12O15S2 and a molecular weight of 1195.32 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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: 158296373
• Molecular Formula: C53H67FN12O15S2
• Molecular Weight: 1195.32 g/mol
• Exact Mass: 1194.43
• IUPAC Name: (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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)nc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C53H67FN12O15S2/c1-33-11-14-35(15-12-33)53(2,36-16-18-38(67)19-17-36)22-21-45(70)59-40(49(74)75)29-47(72)60-41(50(76)77)30-46(71)58-39(48(73)56-23-26-81-28-27-80-25-6-9-42(68)34-13-20-43(54)57-31-34)8-3-4-24-66-32-37(62-65-66)7-5-10-44(69)61-51-63-64-52(82-51)83(55,78)79/h11-20,31-32,39-41,67H,3-10,21-30H2,1-2H3,(H,56,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,55,78,79)(H,61,63,69)/t39-,40-,41-,53?/m0/s1
• InChIKey: LCTOYLIKCTUKHH-GKWGVGRESA-N
• XLogP: 2.46
• TPSA: 405.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.32
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 158296373) is (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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)nc2)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-(6-fluoro-3-pyridinyl)-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 LCTOYLIKCTUKHH-GKWGVGRESA-N. The full InChI is InChI=1S/C53H67FN12O15S2/c1-33-11-14-35(15-12-33)53(2,36-16-18-38(67)19-17-36)22-21-45(70)59-40(49(74)75)29-47(72)60-41(50(76)77)30-46(71)58-39(48(73)56-23-26-81-28-27-80-25-6-9-42(68)34-13-20-43(54)57-31-34)8-3-4-24-66-32-37(62-65-66)7-5-10-44(69)61-51-63-64-52(82-51)83(55,78)79/h11-20,31-32,39-41,67H,3-10,21-30H2,1-2H3,(H,56,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,55,78,79)(H,61,63,69)/t39-,40-,41-,53?/m0/s1.

What are the key properties of (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 1195.32 g/mol, XLogP of 2.46, 37 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-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 158296373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).