tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

C43H58N10O6S3 — CID 74982542

About tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 74982542) has the molecular formula C43H58N10O6S3 and a molecular weight of 907.20 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 74982542
• Molecular Formula: C43H58N10O6S3
• Molecular Weight: 907.20 g/mol
• Exact Mass: 906.37
• IUPAC Name: tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cccc(CC(=O)Nc3nnc(CCSCc4nnc(NC(=O)Cc5cccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c5)s4)s3)c2)CC1
• InChI: InChI=1S/C43H58N10O6S3/c1-42(2,3)58-40(56)52-18-14-50(15-19-52)27-32-11-7-9-30(23-32)25-34(54)44-38-48-46-36(61-38)13-22-60-29-37-47-49-39(62-37)45-35(55)26-31-10-8-12-33(24-31)28-51-16-20-53(21-17-51)41(57)59-43(4,5)6/h7-12,23-24H,13-22,25-29H2,1-6H3,(H,44,48,54)(H,45,49,55)
• InChIKey: XITJCABMHYEUGM-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 175.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.20
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (CID 74982542) is tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(CC(=O)Nc3nnc(CCSCc4nnc(NC(=O)Cc5cccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c5)s4)s3)c2)CC1.

What is the InChIKey of tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is XITJCABMHYEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N10O6S3/c1-42(2,3)58-40(56)52-18-14-50(15-19-52)27-32-11-7-9-30(23-32)25-34(54)44-38-48-46-36(61-38)13-22-60-29-37-47-49-39(62-37)45-35(55)26-31-10-8-12-33(24-31)28-51-16-20-53(21-17-51)41(57)59-43(4,5)6/h7-12,23-24H,13-22,25-29H2,1-6H3,(H,44,48,54)(H,45,49,55).

What are the key properties of tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 907.20 g/mol, XLogP of 6.33, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74982542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).