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

C41H49N3O5S — CID 158330926

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

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid (PubChem CID 158330926) has the molecular formula C41H49N3O5S and a molecular weight of 695.93 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
• PubChem CID: 158330926
• Molecular Formula: C41H49N3O5S
• Molecular Weight: 695.93 g/mol
• Exact Mass: 695.34
• IUPAC Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C4CC4)cc3)nc2)cc1
• InChI: InChI=1S/C41H49N3O5S/c1-5-6-7-8-9-22-49-33-18-16-28(17-19-33)32-25-42-38(43-26-32)30-12-10-27(11-13-30)23-31(39(46)44-37(40(47)48)29-14-15-29)24-34(45)35-20-21-36(50-35)41(2,3)4/h10-13,16-21,25-26,29,31,37H,5-9,14-15,22-24H2,1-4H3,(H,44,46)(H,47,48)/t31-,37-/m1/s1
• InChIKey: JPOAKZDJUUWGJS-PRDAIKMNSA-N
• XLogP: 8.93
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.93
LogP ≤ 5	8.93
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-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid (CID 158330926) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid.

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

The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C4CC4)cc3)nc2)cc1.

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

The InChIKey is JPOAKZDJUUWGJS-PRDAIKMNSA-N. The full InChI is InChI=1S/C41H49N3O5S/c1-5-6-7-8-9-22-49-33-18-16-28(17-19-33)32-25-42-38(43-26-32)30-12-10-27(11-13-30)23-31(39(46)44-37(40(47)48)29-14-15-29)24-34(45)35-20-21-36(50-35)41(2,3)4/h10-13,16-21,25-26,29,31,37H,5-9,14-15,22-24H2,1-4H3,(H,44,46)(H,47,48)/t31-,37-/m1/s1.

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

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid has a molecular weight of 695.93 g/mol, XLogP of 8.93, 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-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 158330926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).