tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

C28H38N6O4S — CID 10120204

About tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 10120204) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 10120204
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1)C(=O)N(C)CC#N
• InChI: InChI=1S/C28H38N6O4S/c1-19(2)17-22(25(36)32(6)12-11-29)30-24(35)21-9-7-20(8-10-21)23-18-39-26(31-23)33-13-15-34(16-14-33)27(37)38-28(3,4)5/h7-10,18-19,22H,12-17H2,1-6H3,(H,30,35)/t22-/m0/s1
• InChIKey: SERFWNHGACOHFK-QFIPXVFZSA-N
• XLogP: 3.99
• TPSA: 118.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 10120204) is tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1)C(=O)N(C)CC#N.

What is the InChIKey of tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The InChIKey is SERFWNHGACOHFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-19(2)17-22(25(36)32(6)12-11-29)30-24(35)21-9-7-20(8-10-21)23-18-39-26(31-23)33-13-15-34(16-14-33)27(37)38-28(3,4)5/h7-10,18-19,22H,12-17H2,1-6H3,(H,30,35)/t22-/m0/s1.

What are the key properties of tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 554.72 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10120204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).