diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate

C25H37FN2O6 — CID 172564945

IUPACdiethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(F)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC
InChIInChI=1S/C25H37FN2O6/c1-7-16(4)21(28-24(32)25(5,6)17-10-12-18(26)13-11-17)22(30)27-19(23(31)34-9-3)14-15-20(29)33-8-2/h10-13,16,19,21H,7-9,14-15H2,1-6H3,(H,27,30)(H,28,32)/t16-,19-,21-/m0/s1/i/hD
InChIKeyVAEKEMLICAOOCP-FHEMGNTBSA-N
MW481.58 g/mol
LogP3.03
Rot. Bonds13

About diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate (PubChem CID 172564945) has the molecular formula C25H37FN2O6 and a molecular weight of 481.58 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
PubChem CID172564945
Molecular FormulaC25H37FN2O6
Molecular Weight481.58 g/mol
Exact Mass481.27
IUPAC Namediethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(F)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC
InChIInChI=1S/C25H37FN2O6/c1-7-16(4)21(28-24(32)25(5,6)17-10-12-18(26)13-11-17)22(30)27-19(23(31)34-9-3)14-15-20(29)33-8-2/h10-13,16,19,21H,7-9,14-15H2,1-6H3,(H,27,30)(H,28,32)/t16-,19-,21-/m0/s1/i/hD
InChIKeyVAEKEMLICAOOCP-FHEMGNTBSA-N
XLogP3.03
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564963
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 163263423
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 171563970
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 172564966
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 172564904
ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
CID 172564899
1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 163263409
diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 163263435
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate
CID 171564030

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate (CID 172564945) is diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate is [2H]N(C(=O)C(C)(C)c1ccc(F)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)CC.
What is the InChIKey of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
The InChIKey is VAEKEMLICAOOCP-FHEMGNTBSA-N. The full InChI is InChI=1S/C25H37FN2O6/c1-7-16(4)21(28-24(32)25(5,6)17-10-12-18(26)13-11-17)22(30)27-19(23(31)34-9-3)14-15-20(29)33-8-2/h10-13,16,19,21H,7-9,14-15H2,1-6H3,(H,27,30)(H,28,32)/t16-,19-,21-/m0/s1/i/hD.
What are the key properties of diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate?
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate has a molecular weight of 481.58 g/mol, XLogP of 3.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate is sourced from PubChem (CID 172564945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).