1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C41H49N5O4S — CID 121406780

About 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406780) has the molecular formula C41H49N5O4S and a molecular weight of 707.94 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406780
• Molecular Formula: C41H49N5O4S
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.35
• IUPAC Name: 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)cc1
• InChI: InChI=1S/C41H49N5O4S/c1-40(2,3)31-13-11-27(12-14-31)28-17-19-45(20-18-28)32-22-42-36(43-23-32)29-9-7-26(8-10-29)21-33(38(48)46-24-30(25-46)39(49)50)44-37(47)34-15-16-35(51-34)41(4,5)6/h7-16,22-23,28,30,33H,17-21,24-25H2,1-6H3,(H,44,47)(H,49,50)/t33-/m0/s1
• InChIKey: VEWVIKFXOOAKKK-XIFFEERXSA-N
• XLogP: 7.07
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 121406780) is 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)cc1.

What is the InChIKey of 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is VEWVIKFXOOAKKK-XIFFEERXSA-N. The full InChI is InChI=1S/C41H49N5O4S/c1-40(2,3)31-13-11-27(12-14-31)28-17-19-45(20-18-28)32-22-42-36(43-23-32)29-9-7-26(8-10-29)21-33(38(48)46-24-30(25-46)39(49)50)44-37(47)34-15-16-35(51-34)41(4,5)6/h7-16,22-23,28,30,33H,17-21,24-25H2,1-6H3,(H,44,47)(H,49,50)/t33-/m0/s1.

What are the key properties of 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 707.94 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).