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

C29H26F3N7O7S — CID 171926054

IUPAC(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N7O5S.C2HF3O2/c1-16-12-34(13-20(25(35)36)32-27(38)39-14-17-7-3-2-4-8-17)26(37)33-23(16)28-11-22-29-21(15-40-22)24-30-18-9-5-6-10-19(18)31-24;3-2(4,5)1(6)7/h2-10,12,15,20H,11,13-14H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,28,33,37);(H,6,7)/t20-;/m0./s1
InChIKeyQCNBOBWCQFONGT-BDQAORGHSA-N
MW673.63 g/mol
LogP4.18
Rot. Bonds10

About (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171926054) has the molecular formula C29H26F3N7O7S and a molecular weight of 673.63 g/mol. Its IUPAC name is (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171926054
Molecular FormulaC29H26F3N7O7S
Molecular Weight673.63 g/mol
Exact Mass673.16
IUPAC Name(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N7O5S.C2HF3O2/c1-16-12-34(13-20(25(35)36)32-27(38)39-14-17-7-3-2-4-8-17)26(37)33-23(16)28-11-22-29-21(15-40-22)24-30-18-9-5-6-10-19(18)31-24;3-2(4,5)1(6)7/h2-10,12,15,20H,11,13-14H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,28,33,37);(H,6,7)/t20-;/m0./s1
InChIKeyQCNBOBWCQFONGT-BDQAORGHSA-N
XLogP4.18
TPSA201.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(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
acetic acid;3-[4-[[5-(1H-benzimidazol-2-yl)thiophen-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 173190510
(2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate
CID 87907089
(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70024075
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 104862940
methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 70024061
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 171927028
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 171926054) is (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)-1,3-thiazol-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)-1,3-thiazol-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)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QCNBOBWCQFONGT-BDQAORGHSA-N. The full InChI is InChI=1S/C27H25N7O5S.C2HF3O2/c1-16-12-34(13-20(25(35)36)32-27(38)39-14-17-7-3-2-4-8-17)26(37)33-23(16)28-11-22-29-21(15-40-22)24-30-18-9-5-6-10-19(18)31-24;3-2(4,5)1(6)7/h2-10,12,15,20H,11,13-14H2,1H3,(H,30,31)(H,32,38)(H,35,36)(H,28,33,37);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-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)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 673.63 g/mol, XLogP of 4.18, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).