(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C₃₇H₃₅FN₄O₅S — CID 148896171

About (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 148896171) has the molecular formula C₃₇H₃₅FN₄O₅S and a molecular weight of 666.78 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 148896171
• Molecular Formula: C₃₇H₃₅FN₄O₅S
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.23
• IUPAC Name: (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)C(CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)C(=O)O
• InChI: InChI=1S/C37H35FN4O5S/c1-22(36(45)46)42-35(44)26(18-29(43)31-14-15-32(48-31)37(2,3)4)17-23-9-11-24(12-10-23)34-40-20-27(21-41-34)25-13-16-33(39-19-25)47-30-8-6-5-7-28(30)38/h5-16,19-22,26H,17-18H2,1-4H3,(H,42,44)(H,45,46)/t22-,26?/m1/s1
• InChIKey: PFXFKQIYQLJMTQ-FPSALIRRSA-N
• XLogP: 7.52
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 148896171) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is C[C@@H](NC(=O)C(CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is PFXFKQIYQLJMTQ-FPSALIRRSA-N. The full InChI is InChI=1S/C37H35FN4O5S/c1-22(36(45)46)42-35(44)26(18-29(43)31-14-15-32(48-31)37(2,3)4)17-23-9-11-24(12-10-23)34-40-20-27(21-41-34)25-13-16-33(39-19-25)47-30-8-6-5-7-28(30)38/h5-16,19-22,26H,17-18H2,1-4H3,(H,42,44)(H,45,46)/t22-,26?/m1/s1.

What are the key properties of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 666.78 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 148896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148896171 — identifiers, structure, computed properties (public domain)

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