tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate

C35H52N6O6S — CID 177224524

About tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 177224524) has the molecular formula C35H52N6O6S and a molecular weight of 684.90 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate
• PubChem CID: 177224524
• Molecular Formula: C35H52N6O6S
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.37
• IUPAC Name: tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCN1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C35H52N6O6S/c1-22-29(48-21-36-22)25-11-9-24(10-12-25)27(13-14-39-15-17-40(18-16-39)33(46)47-35(6,7)8)38-31(44)28-19-26(43)20-41(28)32(45)30(34(3,4)5)37-23(2)42/h9-12,21,26-28,30,43H,13-20H2,1-8H3,(H,37,42)(H,38,44)/t26-,27+,28+,30-/m1/s1
• InChIKey: JUVSTXDQYQKPFU-GPRIDDLASA-N
• XLogP: 3.73
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate (CID 177224524) is tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCN1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate?

The InChIKey is JUVSTXDQYQKPFU-GPRIDDLASA-N. The full InChI is InChI=1S/C35H52N6O6S/c1-22-29(48-21-36-22)25-11-9-24(10-12-25)27(13-14-39-15-17-40(18-16-39)33(46)47-35(6,7)8)38-31(44)28-19-26(43)20-41(28)32(45)30(34(3,4)5)37-23(2)42/h9-12,21,26-28,30,43H,13-20H2,1-8H3,(H,37,42)(H,38,44)/t26-,27+,28+,30-/m1/s1.

What are the key properties of tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate?

tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 684.90 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 177224524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).