(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid

C35H45F3N4O3 — CID 175440567

IUPAC(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid
SMILESCc1cc(-c2c(C)cccc2C)c(F)c([C@H](CC(=O)O)NC[C@H](CC(C)C)n2cc(CCN3CC(C)(F)C3)c(C)nc2=O)c1F
InChIInChI=1S/C35H45F3N4O3/c1-20(2)13-26(42-17-25(24(6)40-34(42)45)11-12-41-18-35(7,38)19-41)16-39-28(15-29(43)44)31-32(36)23(5)14-27(33(31)37)30-21(3)9-8-10-22(30)4/h8-10,14,17,20,26,28,39H,11-13,15-16,18-19H2,1-7H3,(H,43,44)/t26-,28-/m0/s1
InChIKeyUZGBBYIIRXXPAW-XCZPVHLTSA-N
MW626.76 g/mol
LogP6.40
Rot. Bonds13

About (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid

(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid (PubChem CID 175440567) has the molecular formula C35H45F3N4O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid
PubChem CID175440567
Molecular FormulaC35H45F3N4O3
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid
SMILESCc1cc(-c2c(C)cccc2C)c(F)c([C@H](CC(=O)O)NC[C@H](CC(C)C)n2cc(CCN3CC(C)(F)C3)c(C)nc2=O)c1F
InChIInChI=1S/C35H45F3N4O3/c1-20(2)13-26(42-17-25(24(6)40-34(42)45)11-12-41-18-35(7,38)19-41)16-39-28(15-29(43)44)31-32(36)23(5)14-27(33(31)37)30-21(3)9-8-10-22(30)4/h8-10,14,17,20,26,28,39H,11-13,15-16,18-19H2,1-7H3,(H,43,44)/t26-,28-/m0/s1
InChIKeyUZGBBYIIRXXPAW-XCZPVHLTSA-N
XLogP6.40
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid with MolForge

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Related Compounds

ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085274
(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoic acid
CID 169085177
ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085199
(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
(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
(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
1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one
CID 175440602
(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 146174094
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 159409330
2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoic acid
CID 175440322
2-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(3,3-dimethylazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate;sulfane
CID 165015021

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid (CID 175440567) is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid is Cc1cc(-c2c(C)cccc2C)c(F)c([C@H](CC(=O)O)NC[C@H](CC(C)C)n2cc(CCN3CC(C)(F)C3)c(C)nc2=O)c1F.
What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid?
The InChIKey is UZGBBYIIRXXPAW-XCZPVHLTSA-N. The full InChI is InChI=1S/C35H45F3N4O3/c1-20(2)13-26(42-17-25(24(6)40-34(42)45)11-12-41-18-35(7,38)19-41)16-39-28(15-29(43)44)31-32(36)23(5)14-27(33(31)37)30-21(3)9-8-10-22(30)4/h8-10,14,17,20,26,28,39H,11-13,15-16,18-19H2,1-7H3,(H,43,44)/t26-,28-/m0/s1.
What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid?
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid has a molecular weight of 626.76 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentyl]amino]propanoic acid is sourced from PubChem (CID 175440567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).