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

C40H52N4O3S — CID 58655567

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

2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid (PubChem CID 58655567) has the molecular formula C40H52N4O3S and a molecular weight of 668.95 g/mol. Its IUPAC name is 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
• PubChem CID: 58655567
• Molecular Formula: C40H52N4O3S
• Molecular Weight: 668.95 g/mol
• Exact Mass: 668.38
• IUPAC Name: 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
• SMILES: CCCC(CCC)c1ccc(N(Cc2ccc(-c3csc(CN(CC(=O)O)CC(=O)Nc4ccc(C(C)C)cc4)n3)cc2)C(C)C)cc1
• InChI: InChI=1S/C40H52N4O3S/c1-7-9-32(10-8-2)33-17-21-36(22-18-33)44(29(5)6)23-30-11-13-34(14-12-30)37-27-48-39(42-37)25-43(26-40(46)47)24-38(45)41-35-19-15-31(16-20-35)28(3)4/h11-22,27-29,32H,7-10,23-26H2,1-6H3,(H,41,45)(H,46,47)
• InChIKey: TVEVOZORWNRRDZ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.95
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid (CID 58655567) is 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid is CCCC(CCC)c1ccc(N(Cc2ccc(-c3csc(CN(CC(=O)O)CC(=O)Nc4ccc(C(C)C)cc4)n3)cc2)C(C)C)cc1.

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

The InChIKey is TVEVOZORWNRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O3S/c1-7-9-32(10-8-2)33-17-21-36(22-18-33)44(29(5)6)23-30-11-13-34(14-12-30)37-27-48-39(42-37)25-43(26-40(46)47)24-38(45)41-35-19-15-31(16-20-35)28(3)4/h11-22,27-29,32H,7-10,23-26H2,1-6H3,(H,41,45)(H,46,47).

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

2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid has a molecular weight of 668.95 g/mol, XLogP of 9.56, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 58655567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).