(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

C35H42F2N4O4 — CID 170025615

IUPAC(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC3CC3)n3nc(CCN4CC(F)C4)c(C)cc3=O)c2)c(C)c1
InChIInChI=1S/C35H42F2N4O4/c1-19-10-21(3)33(22(4)11-19)25-12-23(5)34(37)27(15-25)29(16-32(43)44)38-35(45)30(14-24-6-7-24)41-31(42)13-20(2)28(39-41)8-9-40-17-26(36)18-40/h10-13,15,24,26,29-30H,6-9,14,16-18H2,1-5H3,(H,38,45)(H,43,44)/t29-,30-/m0/s1
InChIKeyAPHRJYOEFBZTHQ-KYJUHHDHSA-N
MW620.74 g/mol
LogP5.46
Rot. Bonds12

About (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (PubChem CID 170025615) has the molecular formula C35H42F2N4O4 and a molecular weight of 620.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
PubChem CID170025615
Molecular FormulaC35H42F2N4O4
Molecular Weight620.74 g/mol
Exact Mass620.32
IUPAC Name(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC3CC3)n3nc(CCN4CC(F)C4)c(C)cc3=O)c2)c(C)c1
InChIInChI=1S/C35H42F2N4O4/c1-19-10-21(3)33(22(4)11-19)25-12-23(5)34(37)27(15-25)29(16-32(43)44)38-35(45)30(14-24-6-7-24)41-31(42)13-20(2)28(39-41)8-9-40-17-26(36)18-40/h10-13,15,24,26,29-30H,6-9,14,16-18H2,1-5H3,(H,38,45)(H,43,44)/t29-,30-/m0/s1
InChIKeyAPHRJYOEFBZTHQ-KYJUHHDHSA-N
XLogP5.46
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (CID 170025615) is (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is Cc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC3CC3)n3nc(CCN4CC(F)C4)c(C)cc3=O)c2)c(C)c1.
What is the InChIKey of (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?
The InChIKey is APHRJYOEFBZTHQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H42F2N4O4/c1-19-10-21(3)33(22(4)11-19)25-12-23(5)34(37)27(15-25)29(16-32(43)44)38-35(45)30(14-24-6-7-24)41-31(42)13-20(2)28(39-41)8-9-40-17-26(36)18-40/h10-13,15,24,26,29-30H,6-9,14,16-18H2,1-5H3,(H,38,45)(H,43,44)/t29-,30-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?
(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid has a molecular weight of 620.74 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 170025615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).