(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate

C29H24F3N7O6S — CID 87907107

About (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate

(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 87907107) has the molecular formula C29H24F3N7O6S and a molecular weight of 655.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 87907107
• Molecular Formula: C29H24F3N7O6S
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.15
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(=O)C(F)(F)F)c(=O)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1
• InChI: InChI=1S/C29H24F3N7O6S/c1-16-12-39(13-20(25(40)45-26(41)29(30,31)32)37-28(43)44-14-17-7-3-2-4-8-17)27(42)38-23(16)33-11-22-34-21(15-46-22)24-35-18-9-5-6-10-19(18)36-24/h2-10,12,15,20H,11,13-14H2,1H3,(H,35,36)(H,37,43)(H,33,38,42)/t20-/m0/s1
• InChIKey: YMTXZDBERXWLNA-FQEVSTJZSA-N
• XLogP: 4.09
• TPSA: 170.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 87907107) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate is Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(=O)C(F)(F)F)c(=O)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is YMTXZDBERXWLNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24F3N7O6S/c1-16-12-39(13-20(25(40)45-26(41)29(30,31)32)37-28(43)44-14-17-7-3-2-4-8-17)27(42)38-23(16)33-11-22-34-21(15-46-22)24-35-18-9-5-6-10-19(18)36-24/h2-10,12,15,20H,11,13-14H2,1H3,(H,35,36)(H,37,43)(H,33,38,42)/t20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate?

(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 655.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87907107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).