diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

C27H37FN4O6 — CID 171563970

IUPACdiethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)c1cnn(-c2ccc(F)cc2)c1C(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C27H37FN4O6/c1-7-37-22(33)14-13-21(27(36)38-8-2)30-26(35)23(16(3)4)31-25(34)20-15-29-32(24(20)17(5)6)19-11-9-18(28)10-12-19/h9-12,15-17,21,23H,7-8,13-14H2,1-6H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1/i/hD
InChIKeyVAAMYXJSJMEXJA-XCKHNMHQSA-N
MW533.62 g/mol
LogP3.28
Rot. Bonds13

About diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 171563970) has the molecular formula C27H37FN4O6 and a molecular weight of 533.62 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID171563970
Molecular FormulaC27H37FN4O6
Molecular Weight533.62 g/mol
Exact Mass533.28
IUPAC Namediethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)c1cnn(-c2ccc(F)cc2)c1C(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C27H37FN4O6/c1-7-37-22(33)14-13-21(27(36)38-8-2)30-26(35)23(16(3)4)31-25(34)20-15-29-32(24(20)17(5)6)19-11-9-18(28)10-12-19/h9-12,15-17,21,23H,7-8,13-14H2,1-6H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1/i/hD
InChIKeyVAAMYXJSJMEXJA-XCKHNMHQSA-N
XLogP3.28
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 171563970) is diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)c1cnn(-c2ccc(F)cc2)c1C(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C.
What is the InChIKey of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is VAAMYXJSJMEXJA-XCKHNMHQSA-N. The full InChI is InChI=1S/C27H37FN4O6/c1-7-37-22(33)14-13-21(27(36)38-8-2)30-26(35)23(16(3)4)31-25(34)20-15-29-32(24(20)17(5)6)19-11-9-18(28)10-12-19/h9-12,15-17,21,23H,7-8,13-14H2,1-6H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1/i/hD.
What are the key properties of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 533.62 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 171563970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).