(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

C33H42F2N4O4 — CID 169086491

IUPAC(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
SMILESCc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)nc(C)c2=O)c1F
InChIInChI=1S/C33H42F2N4O4/c1-18(2)11-28(39-17-25(9-10-38(7)8)36-22(6)33(39)43)32(42)37-27(16-29(40)41)26-15-23(12-21(5)31(26)35)30-19(3)13-24(34)14-20(30)4/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,37,42)(H,40,41)/t27-,28-/m0/s1
InChIKeySJDODMVBCHSTEW-NSOVKSMOSA-N
MW596.72 g/mol
LogP5.45
Rot. Bonds12

About (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

(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 (PubChem CID 169086491) has the molecular formula C33H42F2N4O4 and a molecular weight of 596.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169086491
Molecular FormulaC33H42F2N4O4
Molecular Weight596.72 g/mol
Exact Mass596.32
IUPAC Name(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
SMILESCc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)nc(C)c2=O)c1F
InChIInChI=1S/C33H42F2N4O4/c1-18(2)11-28(39-17-25(9-10-38(7)8)36-22(6)33(39)43)32(42)37-27(16-29(40)41)26-15-23(12-21(5)31(26)35)30-19(3)13-24(34)14-20(30)4/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,37,42)(H,40,41)/t27-,28-/m0/s1
InChIKeySJDODMVBCHSTEW-NSOVKSMOSA-N
XLogP5.45
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)nc(C)c2=O)c1F.
What is the InChIKey of (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?
The InChIKey is SJDODMVBCHSTEW-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H42F2N4O4/c1-18(2)11-28(39-17-25(9-10-38(7)8)36-22(6)33(39)43)32(42)37-27(16-29(40)41)26-15-23(12-21(5)31(26)35)30-19(3)13-24(34)14-20(30)4/h12-15,17-18,27-28H,9-11,16H2,1-8H3,(H,37,42)(H,40,41)/t27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.72 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169086491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).