2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid

C35H42N4O3S — CID 11330856

About 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid

2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid (PubChem CID 11330856) has the molecular formula C35H42N4O3S and a molecular weight of 598.81 g/mol. Its IUPAC name is 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid
• PubChem CID: 11330856
• Molecular Formula: C35H42N4O3S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid
• SMILES: CCC(CC)c1ccc(N(Cc2ccc(-c3csc(CCN(CC(=O)O)C(=O)Nc4ccccc4)n3)cc2)C(C)C)cc1
• InChI: InChI=1S/C35H42N4O3S/c1-5-27(6-2)28-16-18-31(19-17-28)39(25(3)4)22-26-12-14-29(15-13-26)32-24-43-33(37-32)20-21-38(23-34(40)41)35(42)36-30-10-8-7-9-11-30/h7-19,24-25,27H,5-6,20-23H2,1-4H3,(H,36,42)(H,40,41)
• InChIKey: HPFRCMKIGTWRSP-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid?

The IUPAC name of 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid (CID 11330856) is 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid?

The canonical SMILES for 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid is CCC(CC)c1ccc(N(Cc2ccc(-c3csc(CCN(CC(=O)O)C(=O)Nc4ccccc4)n3)cc2)C(C)C)cc1.

What is the InChIKey of 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid?

The InChIKey is HPFRCMKIGTWRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3S/c1-5-27(6-2)28-16-18-31(19-17-28)39(25(3)4)22-26-12-14-29(15-13-26)32-24-43-33(37-32)20-21-38(23-34(40)41)35(42)36-30-10-8-7-9-11-30/h7-19,24-25,27H,5-6,20-23H2,1-4H3,(H,36,42)(H,40,41).

What are the key properties of 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid?

2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid has a molecular weight of 598.81 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]ethyl-(phenylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 11330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).