2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid

C42H53N3O5S — CID 158454483

About 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid

2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 158454483) has the molecular formula C42H53N3O5S and a molecular weight of 711.97 g/mol. Its IUPAC name is 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 158454483
• Molecular Formula: C42H53N3O5S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.37
• IUPAC Name: 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCCC)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C42H53N3O5S/c1-6-8-10-11-12-24-50-34-20-18-30(19-21-34)33-27-43-39(44-28-33)31-16-14-29(15-17-31)25-32(40(47)45-35(41(48)49)13-9-7-2)26-36(46)37-22-23-38(51-37)42(3,4)5/h14-23,27-28,32,35H,6-13,24-26H2,1-5H3,(H,45,47)(H,48,49)/t32-,35?/m1/s1
• InChIKey: YDXOCYANIRSXFE-WXZYJURRSA-N
• XLogP: 9.71
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid (CID 158454483) is 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCCC)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is YDXOCYANIRSXFE-WXZYJURRSA-N. The full InChI is InChI=1S/C42H53N3O5S/c1-6-8-10-11-12-24-50-34-20-18-30(19-21-34)33-27-43-39(44-28-33)31-16-14-29(15-17-31)25-32(40(47)45-35(41(48)49)13-9-7-2)26-36(46)37-22-23-38(51-37)42(3,4)5/h14-23,27-28,32,35H,6-13,24-26H2,1-5H3,(H,45,47)(H,48,49)/t32-,35?/m1/s1.

What are the key properties of 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid?

2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 711.97 g/mol, XLogP of 9.71, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 158454483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).