2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

C37H45N3O2S — CID 58655747

About 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 58655747) has the molecular formula C37H45N3O2S and a molecular weight of 595.85 g/mol. Its IUPAC name is 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
• PubChem CID: 58655747
• Molecular Formula: C37H45N3O2S
• Molecular Weight: 595.85 g/mol
• Exact Mass: 595.32
• IUPAC Name: 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
• SMILES: CN(CC1CCC(c2ccc(C(C)(C)C)cc2)CC1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccccc3)n2)cc1
• InChI: InChI=1S/C37H45N3O2S/c1-37(2,3)32-18-14-30(15-19-32)29-12-10-28(11-13-29)22-39(4)33-20-16-31(17-21-33)34-26-43-35(38-34)24-40(25-36(41)42)23-27-8-6-5-7-9-27/h5-9,14-21,26,28-29H,10-13,22-25H2,1-4H3,(H,41,42)
• InChIKey: IYLVUYXWTPLRPR-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.85
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 58655747) is 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CN(CC1CCC(c2ccc(C(C)(C)C)cc2)CC1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccccc3)n2)cc1.

What is the InChIKey of 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The InChIKey is IYLVUYXWTPLRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O2S/c1-37(2,3)32-18-14-30(15-19-32)29-12-10-28(11-13-29)22-39(4)33-20-16-31(17-21-33)34-26-43-35(38-34)24-40(25-36(41)42)23-27-8-6-5-7-9-27/h5-9,14-21,26,28-29H,10-13,22-25H2,1-4H3,(H,41,42).

What are the key properties of 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 595.85 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 58655747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).