(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid

C34H41F3N4O4 — CID 169085211

IUPAC(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CC(F)C4)cnc3=O)c2F)c(C)c1
InChIInChI=1S/C34H41F3N4O4/c1-18(2)9-27(41-15-23(14-38-34(41)45)7-8-40-16-24(35)17-40)33(44)39-26(13-28(42)43)30-31(36)22(6)12-25(32(30)37)29-20(4)10-19(3)11-21(29)5/h10-12,14-15,18,24,26-27H,7-9,13,16-17H2,1-6H3,(H,39,44)(H,42,43)/t26-,27-/m0/s1
InChIKeyYNRKKESIWSGTRI-SVBPBHIXSA-N
MW626.72 g/mol
LogP5.54
Rot. Bonds12

About (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 169085211) has the molecular formula C34H41F3N4O4 and a molecular weight of 626.72 g/mol. Its IUPAC name is (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID169085211
Molecular FormulaC34H41F3N4O4
Molecular Weight626.72 g/mol
Exact Mass626.31
IUPAC Name(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CC(F)C4)cnc3=O)c2F)c(C)c1
InChIInChI=1S/C34H41F3N4O4/c1-18(2)9-27(41-15-23(14-38-34(41)45)7-8-40-16-24(35)17-40)33(44)39-26(13-28(42)43)30-31(36)22(6)12-25(32(30)37)29-20(4)10-19(3)11-21(29)5/h10-12,14-15,18,24,26-27H,7-9,13,16-17H2,1-6H3,(H,39,44)(H,42,43)/t26-,27-/m0/s1
InChIKeyYNRKKESIWSGTRI-SVBPBHIXSA-N
XLogP5.54
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 175440575
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[2-[4-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-2-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 169089704
(3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid
CID 176905879
3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 176788910
(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781150
(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176790079
(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid
CID 176788900
ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
CID 176905885
3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579639
(3S)-3-[3-(1,1-difluoroethyl)-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164950541
(3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164800935
3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 176789460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid (CID 169085211) is (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid is Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CC(F)C4)cnc3=O)c2F)c(C)c1.
What is the InChIKey of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is YNRKKESIWSGTRI-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H41F3N4O4/c1-18(2)9-27(41-15-23(14-38-34(41)45)7-8-40-16-24(35)17-40)33(44)39-26(13-28(42)43)30-31(36)22(6)12-25(32(30)37)29-20(4)10-19(3)11-21(29)5/h10-12,14-15,18,24,26-27H,7-9,13,16-17H2,1-6H3,(H,39,44)(H,42,43)/t26-,27-/m0/s1.
What are the key properties of (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 626.72 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 169085211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).