diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

C27H38N4O7 — CID 171564078

About diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 171564078) has the molecular formula C27H38N4O7 and a molecular weight of 531.63 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 171564078
• Molecular Formula: C27H38N4O7
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.28
• IUPAC Name: diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: [2H]N(C(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
• InChI: InChI=1S/C27H38N4O7/c1-8-37-22(32)15-14-21(27(35)38-9-2)28-26(34)24(16(3)4)29-25(33)23-17(5)30-31(18(23)6)19-10-12-20(36-7)13-11-19/h10-13,16,21,24H,8-9,14-15H2,1-7H3,(H,28,34)(H,29,33)/t21-,24-/m0/s1/i/hD
• InChIKey: BVXWXFWNCUTESW-NPFGTTENSA-N
• XLogP: 2.64
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 171564078) is diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C)[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-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is BVXWXFWNCUTESW-NPFGTTENSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-8-37-22(32)15-14-21(27(35)38-9-2)28-26(34)24(16(3)4)29-25(33)23-17(5)30-31(18(23)6)19-10-12-20(36-7)13-11-19/h10-13,16,21,24H,8-9,14-15H2,1-7H3,(H,28,34)(H,29,33)/t21-,24-/m0/s1/i/hD.

What are the key properties of diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?

diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 531.63 g/mol, XLogP of 2.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 171564078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).