tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C57H75ClFN11O9S2 — CID 167465025

About tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 167465025) has the molecular formula C57H75ClFN11O9S2 and a molecular weight of 1176.88 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 167465025
• Molecular Formula: C57H75ClFN11O9S2
• Molecular Weight: 1176.88 g/mol
• Exact Mass: 1175.49
• IUPAC Name: tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCN2CCN(C(=O)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CNC(=O)OC(C)(C)C)CC5)cn4)c3Cl)CC2)c1
• InChI: InChI=1S/C57H75ClFN11O9S2/c1-35-48(80-34-64-35)36-12-13-37(29-62-50(74)40-27-38(71)32-70(40)51(75)49(54(2,3)4)66-52(76)57(59)14-15-57)41(26-36)78-25-24-67-20-22-69(23-21-67)46(73)28-44(72)65-39-10-9-11-42(47(39)58)81-45-31-60-43(30-61-45)68-18-16-56(8,17-19-68)33-63-53(77)79-55(5,6)7/h9-13,26,30-31,34,38,40,49,71H,14-25,27-29,32-33H2,1-8H3,(H,62,74)(H,63,77)(H,65,72)(H,66,76)/t38-,40+,49-/m1/s1
• InChIKey: MIQOBUUNRALSOZ-JXBANADSSA-N
• XLogP: 7.01
• TPSA: 240.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.88
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 167465025) is tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCN2CCN(C(=O)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CNC(=O)OC(C)(C)C)CC5)cn4)c3Cl)CC2)c1.

What is the InChIKey of tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is MIQOBUUNRALSOZ-JXBANADSSA-N. The full InChI is InChI=1S/C57H75ClFN11O9S2/c1-35-48(80-34-64-35)36-12-13-37(29-62-50(74)40-27-38(71)32-70(40)51(75)49(54(2,3)4)66-52(76)57(59)14-15-57)41(26-36)78-25-24-67-20-22-69(23-21-67)46(73)28-44(72)65-39-10-9-11-42(47(39)58)81-45-31-60-43(30-61-45)68-18-16-56(8,17-19-68)33-63-53(77)79-55(5,6)7/h9-13,26,30-31,34,38,40,49,71H,14-25,27-29,32-33H2,1-8H3,(H,62,74)(H,63,77)(H,65,72)(H,66,76)/t38-,40+,49-/m1/s1.

What are the key properties of tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 1176.88 g/mol, XLogP of 7.01, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 167465025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).