(2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C42H51N3O6 — CID 157482544

About (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 157482544) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 157482544
• Molecular Formula: C42H51N3O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.38
• IUPAC Name: (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)c(OC)c4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C42H51N3O6/c1-7-8-9-10-11-22-51-35-19-16-30(17-20-35)34-26-43-39(44-27-34)31-14-12-29(13-15-31)23-33(40(47)45-28(2)41(48)49)24-37(46)32-18-21-36(42(3,4)5)38(25-32)50-6/h12-21,25-28,33H,7-11,22-24H2,1-6H3,(H,45,47)(H,48,49)/t28-,33-/m1/s1
• InChIKey: BWICIODMBSFCRY-LHXZUMEBSA-N
• XLogP: 8.49
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	8.49
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 (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 157482544) is (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)c(OC)c4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is BWICIODMBSFCRY-LHXZUMEBSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-7-8-9-10-11-22-51-35-19-16-30(17-20-35)34-26-43-39(44-27-34)31-14-12-29(13-15-31)23-33(40(47)45-28(2)41(48)49)24-37(46)32-18-21-36(42(3,4)5)38(25-32)50-6/h12-21,25-28,33H,7-11,22-24H2,1-6H3,(H,45,47)(H,48,49)/t28-,33-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

(2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 693.89 g/mol, XLogP of 8.49, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 157482544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).