methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H33F2N3O3S2 — CID 91342603

About methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91342603) has the molecular formula C32H33F2N3O3S2 and a molecular weight of 609.76 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 91342603
• Molecular Formula: C32H33F2N3O3S2
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.19
• IUPAC Name: methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C
• InChI: InChI=1S/C32H33F2N3O3S2/c1-21-6-4-5-7-27(21)29-14-22(8-9-28(29)31(38)36-30(10-11-41-3)32(39)40-2)17-37(19-26-16-35-20-42-26)18-23-12-24(33)15-25(34)13-23/h4-9,12-16,20,30H,10-11,17-19H2,1-3H3,(H,36,38)/t30-/m0/s1
• InChIKey: VBSJTJVAJVWFMM-PMERELPUSA-N
• XLogP: 6.62
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91342603) is methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C.

What is the InChIKey of methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is VBSJTJVAJVWFMM-PMERELPUSA-N. The full InChI is InChI=1S/C32H33F2N3O3S2/c1-21-6-4-5-7-27(21)29-14-22(8-9-28(29)31(38)36-30(10-11-41-3)32(39)40-2)17-37(19-26-16-35-20-42-26)18-23-12-24(33)15-25(34)13-23/h4-9,12-16,20,30H,10-11,17-19H2,1-3H3,(H,36,38)/t30-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 609.76 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91342603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).