tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate

C42H66N6O6S — CID 175162242

About tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate (PubChem CID 175162242) has the molecular formula C42H66N6O6S and a molecular weight of 783.09 g/mol. Its IUPAC name is tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate
• PubChem CID: 175162242
• Molecular Formula: C42H66N6O6S
• Molecular Weight: 783.09 g/mol
• Exact Mass: 782.48
• IUPAC Name: tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCN2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H66N6O6S/c1-30-36(55-29-44-30)32-19-17-31(18-20-32)27-43-38(51)34-26-33(49)28-48(34)39(52)37(41(2,3)4)45-35(50)16-14-12-10-8-9-11-13-15-21-46-22-24-47(25-23-46)40(53)54-42(5,6)7/h17-20,29,33-34,37,49H,8-16,21-28H2,1-7H3,(H,43,51)(H,45,50)/t33-,34+,37?/m1/s1
• InChIKey: FFSBOUXMNNHNFN-UFYHVWPESA-N
• XLogP: 6.29
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate (CID 175162242) is tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCN2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate?

The InChIKey is FFSBOUXMNNHNFN-UFYHVWPESA-N. The full InChI is InChI=1S/C42H66N6O6S/c1-30-36(55-29-44-30)32-19-17-31(18-20-32)27-43-38(51)34-26-33(49)28-48(34)39(52)37(41(2,3)4)45-35(50)16-14-12-10-8-9-11-13-15-21-46-22-24-47(25-23-46)40(53)54-42(5,6)7/h17-20,29,33-34,37,49H,8-16,21-28H2,1-7H3,(H,43,51)(H,45,50)/t33-,34+,37?/m1/s1.

What are the key properties of tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate?

tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate has a molecular weight of 783.09 g/mol, XLogP of 6.29, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate is sourced from PubChem (CID 175162242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).