(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C34H42ClF2N3O4 — CID 164973342

IUPAC(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(C)c(-c2cc(Cl)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN(C)C)c(C)c(F)c3=O)c2)c(C)c1
InChIInChI=1S/C34H42ClF2N3O4/c1-18(2)11-28(40-17-23(9-10-39(7)8)22(6)31(36)34(40)44)33(43)38-27(16-29(41)42)25-14-24(15-26(35)32(25)37)30-20(4)12-19(3)13-21(30)5/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,38,43)(H,41,42)/t27-,28?/m0/s1
InChIKeyDKWDULKWVDLAEC-MBMZGMDYSA-N
MW630.18 g/mol
LogP6.70
Rot. Bonds12

About (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 164973342) has the molecular formula C34H42ClF2N3O4 and a molecular weight of 630.18 g/mol. Its IUPAC name is (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID164973342
Molecular FormulaC34H42ClF2N3O4
Molecular Weight630.18 g/mol
Exact Mass629.28
IUPAC Name(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(C)c(-c2cc(Cl)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN(C)C)c(C)c(F)c3=O)c2)c(C)c1
InChIInChI=1S/C34H42ClF2N3O4/c1-18(2)11-28(40-17-23(9-10-39(7)8)22(6)31(36)34(40)44)33(43)38-27(16-29(41)42)25-14-24(15-26(35)32(25)37)30-20(4)12-19(3)13-21(30)5/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,38,43)(H,41,42)/t27-,28?/m0/s1
InChIKeyDKWDULKWVDLAEC-MBMZGMDYSA-N
XLogP6.70
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 157446679
ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 175327174
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 169086491
(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 158484905
(3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 160701134
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 175781216
(3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 165047664
ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 159311975
(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
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789728
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid
CID 176789925

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 164973342) is (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cc(C)c(-c2cc(Cl)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN(C)C)c(C)c(F)c3=O)c2)c(C)c1.
What is the InChIKey of (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is DKWDULKWVDLAEC-MBMZGMDYSA-N. The full InChI is InChI=1S/C34H42ClF2N3O4/c1-18(2)11-28(40-17-23(9-10-39(7)8)22(6)31(36)34(40)44)33(43)38-27(16-29(41)42)25-14-24(15-26(35)32(25)37)30-20(4)12-19(3)13-21(30)5/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,38,43)(H,41,42)/t27-,28?/m0/s1.
What are the key properties of (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 630.18 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-2-fluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 164973342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).