tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate

C39H48N4O6S — CID 122469049

About tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate

tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate (PubChem CID 122469049) has the molecular formula C39H48N4O6S and a molecular weight of 700.90 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate
• PubChem CID: 122469049
• Molecular Formula: C39H48N4O6S
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.33
• IUPAC Name: tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)C(NC(=O)[C@H](Cc1ccc(-c2ncc(O)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H48N4O6S/c1-37(2,3)30-20-19-29(50-30)35(46)42-28(21-24-15-17-26(18-16-24)33-40-22-27(44)23-41-33)34(45)43-31(36(47)49-39(7,8)9)32(48-38(4,5)6)25-13-11-10-12-14-25/h10-20,22-23,28,31-32,44H,21H2,1-9H3,(H,42,46)(H,43,45)/t28-,31?,32?/m0/s1
• InChIKey: WLBMMCHRJRJCCT-QPTSNOEKSA-N
• XLogP: 6.93
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate (CID 122469049) is tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate is CC(C)(C)OC(=O)C(NC(=O)[C@H](Cc1ccc(-c2ncc(O)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate?

The InChIKey is WLBMMCHRJRJCCT-QPTSNOEKSA-N. The full InChI is InChI=1S/C39H48N4O6S/c1-37(2,3)30-20-19-29(50-30)35(46)42-28(21-24-15-17-26(18-16-24)33-40-22-27(44)23-41-33)34(45)43-31(36(47)49-39(7,8)9)32(48-38(4,5)6)25-13-11-10-12-14-25/h10-20,22-23,28,31-32,44H,21H2,1-9H3,(H,42,46)(H,43,45)/t28-,31?,32?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate?

tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate has a molecular weight of 700.90 g/mol, XLogP of 6.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate is sourced from PubChem (CID 122469049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).