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

C30H25F3N6O6S — CID 87907093

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 87907093) has the molecular formula C30H25F3N6O6S and a molecular weight of 654.63 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-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)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 87907093
• Molecular Formula: C30H25F3N6O6S
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.15
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-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)nc1NCc1cc(-c2nc3ccccc3[nH]2)cs1
• InChI: InChI=1S/C30H25F3N6O6S/c1-17-13-39(14-23(26(40)45-27(41)30(31,32)33)37-29(43)44-15-18-7-3-2-4-8-18)28(42)38-24(17)34-12-20-11-19(16-46-20)25-35-21-9-5-6-10-22(21)36-25/h2-11,13,16,23H,12,14-15H2,1H3,(H,35,36)(H,37,43)(H,34,38,42)/t23-/m0/s1
• InChIKey: NKAXXSLCDBTIJD-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)thiophen-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)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 87907093) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-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)thiophen-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)thiophen-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)nc1NCc1cc(-c2nc3ccccc3[nH]2)cs1.

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

The InChIKey is NKAXXSLCDBTIJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H25F3N6O6S/c1-17-13-39(14-23(26(40)45-27(41)30(31,32)33)37-29(43)44-15-18-7-3-2-4-8-18)28(42)38-24(17)34-12-20-11-19(16-46-20)25-35-21-9-5-6-10-22(21)36-25/h2-11,13,16,23H,12,14-15H2,1H3,(H,35,36)(H,37,43)(H,34,38,42)/t23-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 654.63 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).