2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid

C33H40N4O7S — CID 67409582

About 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid

2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid (PubChem CID 67409582) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid
• PubChem CID: 67409582
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid
• SMILES: CCCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OCC(=O)O)c3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C33H40N4O7S/c1-4-6-24-11-15-29(16-12-24)45(42,43)37-18-17-36(33(41)35-27-7-5-8-28(19-27)44-22-31(38)39)21-30(37)32(40)34-20-25-9-13-26(14-10-25)23(2)3/h5,7-16,19,23,30H,4,6,17-18,20-22H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)/t30-/m1/s1
• InChIKey: TZVICXGGYAIJSX-SSEXGKCCSA-N
• XLogP: 4.45
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid (CID 67409582) is 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid is CCCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OCC(=O)O)c3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid?

The InChIKey is TZVICXGGYAIJSX-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-4-6-24-11-15-29(16-12-24)45(42,43)37-18-17-36(33(41)35-27-7-5-8-28(19-27)44-22-31(38)39)21-30(37)32(40)34-20-25-9-13-26(14-10-25)23(2)3/h5,7-16,19,23,30H,4,6,17-18,20-22H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)/t30-/m1/s1.

What are the key properties of 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid?

2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 636.77 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 67409582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).