diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate

C26H35FN4O6 — CID 171564030

IUPACdiethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C)C(=O)OCC
InChIInChI=1S/C26H35FN4O6/c1-7-36-22(32)14-13-21(26(35)37-8-2)29-24(33)23(16(3)4)30(6)25(34)20-15-28-31(17(20)5)19-11-9-18(27)10-12-19/h9-12,15-16,21,23H,7-8,13-14H2,1-6H3,(H,29,33)/t21-,23+/m1/s1
InChIKeyBLGQJRLPHCYVEA-GGAORHGYSA-N
MW518.59 g/mol
LogP2.81
Rot. Bonds12

About diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 171564030) has the molecular formula C26H35FN4O6 and a molecular weight of 518.59 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID171564030
Molecular FormulaC26H35FN4O6
Molecular Weight518.59 g/mol
Exact Mass518.25
IUPAC Namediethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C)C(=O)OCC
InChIInChI=1S/C26H35FN4O6/c1-7-36-22(32)14-13-21(26(35)37-8-2)29-24(33)23(16(3)4)30(6)25(34)20-15-28-31(17(20)5)19-11-9-18(27)10-12-19/h9-12,15-16,21,23H,7-8,13-14H2,1-6H3,(H,29,33)/t21-,23+/m1/s1
InChIKeyBLGQJRLPHCYVEA-GGAORHGYSA-N
XLogP2.81
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119582420
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 171563970
1-(4-fluorophenyl)-N-iodo-5-methyl-N-propylpyrazole-4-carboxamide
CID 142010489
ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747
N-(3-amino-2,2-dimethylpropyl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119653761
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 119517949
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 119627135
(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119170322
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 171564078
N-(2-bromoprop-2-enyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47438698
1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-N-propylpiperidine-4-carboxamide
CID 134053554

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate (CID 171564030) is diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is BLGQJRLPHCYVEA-GGAORHGYSA-N. The full InChI is InChI=1S/C26H35FN4O6/c1-7-36-22(32)14-13-21(26(35)37-8-2)29-24(33)23(16(3)4)30(6)25(34)20-15-28-31(17(20)5)19-11-9-18(27)10-12-19/h9-12,15-16,21,23H,7-8,13-14H2,1-6H3,(H,29,33)/t21-,23+/m1/s1.
What are the key properties of diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 518.59 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(2S)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 171564030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).