tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate

C41H53ClFN5O9S — CID 162704248

About tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate

tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate (PubChem CID 162704248) has the molecular formula C41H53ClFN5O9S and a molecular weight of 846.42 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate
• PubChem CID: 162704248
• Molecular Formula: C41H53ClFN5O9S
• Molecular Weight: 846.42 g/mol
• Exact Mass: 845.32
• IUPAC Name: tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]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(OCCOCCOc2cc(NC(=O)OC(C)(C)C)ccc2Cl)c1
• InChI: InChI=1S/C41H53ClFN5O9S/c1-24-33(58-23-45-24)25-8-9-26(21-44-35(50)30-20-28(49)22-48(30)36(51)34(39(2,3)4)47-37(52)41(43)12-13-41)31(18-25)55-16-14-54-15-17-56-32-19-27(10-11-29(32)42)46-38(53)57-40(5,6)7/h8-11,18-19,23,28,30,34,49H,12-17,20-22H2,1-7H3,(H,44,50)(H,46,53)(H,47,52)/t28-,30+,34-/m1/s1
• InChIKey: BFRAUSNPEDGYNY-DHSFBBHASA-N
• XLogP: 6.20
• TPSA: 177.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.42
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate (CID 162704248) is tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]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(OCCOCCOc2cc(NC(=O)OC(C)(C)C)ccc2Cl)c1.

What is the InChIKey of tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate?

The InChIKey is BFRAUSNPEDGYNY-DHSFBBHASA-N. The full InChI is InChI=1S/C41H53ClFN5O9S/c1-24-33(58-23-45-24)25-8-9-26(21-44-35(50)30-20-28(49)22-48(30)36(51)34(39(2,3)4)47-37(52)41(43)12-13-41)31(18-25)55-16-14-54-15-17-56-32-19-27(10-11-29(32)42)46-38(53)57-40(5,6)7/h8-11,18-19,23,28,30,34,49H,12-17,20-22H2,1-7H3,(H,44,50)(H,46,53)(H,47,52)/t28-,30+,34-/m1/s1.

What are the key properties of tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate?

tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate has a molecular weight of 846.42 g/mol, XLogP of 6.20, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-3-[2-[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]ethoxy]ethoxy]phenyl]carbamate is sourced from PubChem (CID 162704248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).