5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid

C37H43N5O5S — CID 123694270

About 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123694270) has the molecular formula C37H43N5O5S and a molecular weight of 669.85 g/mol. Its IUPAC name is 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123694270
• Molecular Formula: C37H43N5O5S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.30
• IUPAC Name: 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCC(N)=O)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C37H43N5O5S/c1-36(2,3)26-13-11-23(12-14-26)25-20-39-32(40-21-25)24-9-7-22(8-10-24)19-28(33(44)41-27(35(46)47)15-18-31(38)43)42-34(45)29-16-17-30(48-29)37(4,5)6/h7-14,16-17,20-21,27-28H,15,18-19H2,1-6H3,(H2,38,43)(H,41,44)(H,42,45)(H,46,47)
• InChIKey: YXESPEFMPLMQPF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 164.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid (CID 123694270) is 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CCC(N)=O)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YXESPEFMPLMQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5S/c1-36(2,3)26-13-11-23(12-14-26)25-20-39-32(40-21-25)24-9-7-22(8-10-24)19-28(33(44)41-27(35(46)47)15-18-31(38)43)42-34(45)29-16-17-30(48-29)37(4,5)6/h7-14,16-17,20-21,27-28H,15,18-19H2,1-6H3,(H2,38,43)(H,41,44)(H,42,45)(H,46,47).

What are the key properties of 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 669.85 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).