tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate

C34H50N6O6S2 — CID 170976361

About tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate (PubChem CID 170976361) has the molecular formula C34H50N6O6S2 and a molecular weight of 702.94 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate
• PubChem CID: 170976361
• Molecular Formula: C34H50N6O6S2
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.32
• IUPAC Name: tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate
• SMILES: CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H50N6O6S2/c1-22-28(47-21-36-22)25-10-8-24(9-11-25)19-35-30(43)27-18-26(42)20-40(27)31(44)29(37-23(2)41)34(6,7)48-17-16-38-12-14-39(15-13-38)32(45)46-33(3,4)5/h8-11,21,26-27,29,42H,12-20H2,1-7H3,(H,35,43)(H,37,41)/t26-,27+,29?/m1/s1
• InChIKey: JVROOOFKPXQCFT-QZIBZCQVSA-N
• XLogP: 3.27
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate (CID 170976361) is tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate is CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate?

The InChIKey is JVROOOFKPXQCFT-QZIBZCQVSA-N. The full InChI is InChI=1S/C34H50N6O6S2/c1-22-28(47-21-36-22)25-10-8-24(9-11-25)19-35-30(43)27-18-26(42)20-40(27)31(44)29(37-23(2)41)34(6,7)48-17-16-38-12-14-39(15-13-38)32(45)46-33(3,4)5/h8-11,21,26-27,29,42H,12-20H2,1-7H3,(H,35,43)(H,37,41)/t26-,27+,29?/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate has a molecular weight of 702.94 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 170976361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).