(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid

C30H27F3N6O7S — CID 171926053

IUPAC(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCc1cc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N6O5S.C2HF3O2/c1-17-13-34(14-23(26(35)36)32-28(38)39-15-18-7-3-2-4-8-18)27(37)33-24(17)29-12-20-11-19(16-40-20)25-30-21-9-5-6-10-22(21)31-25;3-2(4,5)1(6)7/h2-11,13,16,23H,12,14-15H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);(H,6,7)/t23-;/m0./s1
InChIKeyFOZDLUONHGGVEF-BQAIUKQQSA-N
MW672.64 g/mol
LogP4.78
Rot. Bonds10

About (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171926053) has the molecular formula C30H27F3N6O7S and a molecular weight of 672.64 g/mol. Its IUPAC name is (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171926053
Molecular FormulaC30H27F3N6O7S
Molecular Weight672.64 g/mol
Exact Mass672.16
IUPAC Name(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCc1cc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N6O5S.C2HF3O2/c1-17-13-34(14-23(26(35)36)32-28(38)39-15-18-7-3-2-4-8-18)27(37)33-24(17)29-12-20-11-19(16-40-20)25-30-21-9-5-6-10-22(21)31-25;3-2(4,5)1(6)7/h2-11,13,16,23H,12,14-15H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);(H,6,7)/t23-;/m0./s1
InChIKeyFOZDLUONHGGVEF-BQAIUKQQSA-N
XLogP4.78
TPSA188.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.64
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 171926053) is (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCc1cc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FOZDLUONHGGVEF-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H26N6O5S.C2HF3O2/c1-17-13-34(14-23(26(35)36)32-28(38)39-15-18-7-3-2-4-8-18)27(37)33-24(17)29-12-20-11-19(16-40-20)25-30-21-9-5-6-10-22(21)31-25;3-2(4,5)1(6)7/h2-11,13,16,23H,12,14-15H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,29,33,37);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 672.64 g/mol, XLogP of 4.78, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).