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

C41H52N4O5S — CID 146782813

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

2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid (PubChem CID 146782813) has the molecular formula C41H52N4O5S and a molecular weight of 712.96 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]-3-(dimethylamino)propanoic 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]-3-(dimethylamino)propanoic acid
• PubChem CID: 146782813
• Molecular Formula: C41H52N4O5S
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.37
• IUPAC Name: 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CN(C)C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C41H52N4O5S/c1-7-8-9-10-11-22-50-33-18-16-29(17-19-33)32-25-42-38(43-26-32)30-14-12-28(13-15-30)23-31(39(47)44-34(40(48)49)27-45(5)6)24-35(46)36-20-21-37(51-36)41(2,3)4/h12-21,25-26,31,34H,7-11,22-24,27H2,1-6H3,(H,44,47)(H,48,49)/t31-,34?/m1/s1
• InChIKey: RTZWFIKFUGKWMC-WXHLIJILSA-N
• XLogP: 8.08
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-(dimethylamino)propanoic 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]-3-(dimethylamino)propanoic acid (CID 146782813) is 2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic 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]-3-(dimethylamino)propanoic 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]-3-(dimethylamino)propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CN(C)C)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]-3-(dimethylamino)propanoic acid?

The InChIKey is RTZWFIKFUGKWMC-WXHLIJILSA-N. The full InChI is InChI=1S/C41H52N4O5S/c1-7-8-9-10-11-22-50-33-18-16-29(17-19-33)32-25-42-38(43-26-32)30-14-12-28(13-15-30)23-31(39(47)44-34(40(48)49)27-45(5)6)24-35(46)36-20-21-37(51-36)41(2,3)4/h12-21,25-26,31,34H,7-11,22-24,27H2,1-6H3,(H,44,47)(H,48,49)/t31-,34?/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]-3-(dimethylamino)propanoic acid?

2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid has a molecular weight of 712.96 g/mol, XLogP of 8.08, 19 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 146782813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).