1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate

C126H152FN11O18S4 — CID 158192394

About 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate (PubChem CID 158192394) has the molecular formula C126H152FN11O18S4 and a molecular weight of 2255.93 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate
• PubChem CID: 158192394
• Molecular Formula: C126H152FN11O18S4
• Molecular Weight: 2255.93 g/mol
• Exact Mass: 2254.02
• IUPAC Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)NS(=O)(=O)CC(=O)OC)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(F)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)CCC4C)cc3)nc2)cc1
• InChI: InChI=1S/C43H52N4O8S2.C42H52N4O5S.C41H48FN3O5S/c1-6-7-8-9-10-21-55-35-17-15-30(16-18-35)33-24-44-40(45-25-33)31-13-11-29(12-14-31)22-32(23-36(48)37-19-20-38(56-37)43(2,3)4)42(51)47-26-34(27-47)41(50)46-57(52,53)28-39(49)54-5;1-6-7-8-9-10-23-51-34-19-17-30(18-20-34)33-25-43-38(44-26-33)31-15-12-29(13-16-31)24-35(40(48)46-27-32(41(49)50)14-11-28(46)2)45-39(47)36-21-22-37(52-36)42(3,4)5;1-5-6-7-8-9-22-50-33-16-14-29(15-17-33)32-25-43-37(44-26-32)30-12-10-28(11-13-30)23-31(38(47)45-21-20-41(42,27-45)39(48)49)24-34(46)35-18-19-36(51-35)40(2,3)4/h11-20,24-25,32,34H,6-10,21-23,26-28H2,1-5H3,(H,46,50);12-13,15-22,25-26,28,32,35H,6-11,14,23-24,27H2,1-5H3,(H,45,47)(H,49,50);10-19,25-26,31H,5-9,20-24,27H2,1-4H3,(H,48,49)/t32-;28?,32?,35-;31-,41?/m101/s1
• InChIKey: FZXONOWKSOBCDQ-FARJTJGISA-N
• XLogP: 24.58
• TPSA: 393.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.93
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate?

The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate (CID 158192394) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate.

What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate?

The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)NS(=O)(=O)CC(=O)OC)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(F)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)CCC4C)cc3)nc2)cc1.

What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate?

The InChIKey is FZXONOWKSOBCDQ-FARJTJGISA-N. The full InChI is InChI=1S/C43H52N4O8S2.C42H52N4O5S.C41H48FN3O5S/c1-6-7-8-9-10-21-55-35-17-15-30(16-18-35)33-24-44-40(45-25-33)31-13-11-29(12-14-31)22-32(23-36(48)37-19-20-38(56-37)43(2,3)4)42(51)47-26-34(27-47)41(50)46-57(52,53)28-39(49)54-5;1-6-7-8-9-10-23-51-34-19-17-30(18-20-34)33-25-43-38(44-26-33)31-15-12-29(13-16-31)24-35(40(48)46-27-32(41(49)50)14-11-28(46)2)45-39(47)36-21-22-37(52-36)42(3,4)5;1-5-6-7-8-9-22-50-33-16-14-29(15-17-33)32-25-43-37(44-26-32)30-12-10-28(11-13-30)23-31(38(47)45-21-20-41(42,27-45)39(48)49)24-34(46)35-18-19-36(51-35)40(2,3)4/h11-20,24-25,32,34H,6-10,21-23,26-28H2,1-5H3,(H,46,50);12-13,15-22,25-26,28,32,35H,6-11,14,23-24,27H2,1-5H3,(H,45,47)(H,49,50);10-19,25-26,31H,5-9,20-24,27H2,1-4H3,(H,48,49)/t32-;28?,32?,35-;31-,41?/m101/s1.

What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate?

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate has a molecular weight of 2255.93 g/mol, XLogP of 24.58, 50 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-6-methylpiperidine-3-carboxylic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid;methyl 2-[[1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carbonyl]sulfamoyl]acetate is sourced from PubChem (CID 158192394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).