tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

C48H67FN6O9S — CID 155170190

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155170190) has the molecular formula C48H67FN6O9S and a molecular weight of 923.16 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• PubChem CID: 155170190
• Molecular Formula: C48H67FN6O9S
• Molecular Weight: 923.16 g/mol
• Exact Mass: 922.47
• IUPAC Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]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(OCCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C48H67FN6O9S/c1-29-40(65-28-52-29)33-16-17-34(25-51-42(58)37-24-35(56)26-55(37)43(59)41(46(3,4)5)54-44(60)48(49)20-21-48)38(23-33)62-22-10-9-11-31-12-14-32(15-13-31)27-63-30(2)36(18-19-39(50)57)53-45(61)64-47(6,7)8/h12-17,23,28,30,35-37,41,56H,9-11,18-22,24-27H2,1-8H3,(H2,50,57)(H,51,58)(H,53,61)(H,54,60)/t30-,35-,36+,37+,41-/m1/s1
• InChIKey: DNXRHLFVZZYXJC-FJUOSARBSA-N
• XLogP: 6.20
• TPSA: 211.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.16
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
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-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 155170190) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]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(OCCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The InChIKey is DNXRHLFVZZYXJC-FJUOSARBSA-N. The full InChI is InChI=1S/C48H67FN6O9S/c1-29-40(65-28-52-29)33-16-17-34(25-51-42(58)37-24-35(56)26-55(37)43(59)41(46(3,4)5)54-44(60)48(49)20-21-48)38(23-33)62-22-10-9-11-31-12-14-32(15-13-31)27-63-30(2)36(18-19-39(50)57)53-45(61)64-47(6,7)8/h12-17,23,28,30,35-37,41,56H,9-11,18-22,24-27H2,1-8H3,(H2,50,57)(H,51,58)(H,53,61)(H,54,60)/t30-,35-,36+,37+,41-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 923.16 g/mol, XLogP of 6.20, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-[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]butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155170190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).