tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate

C44H61FN6O8S — CID 155189566

About tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 155189566) has the molecular formula C44H61FN6O8S and a molecular weight of 853.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 155189566
• Molecular Formula: C44H61FN6O8S
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.43
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1cc(CCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(F)c(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C44H61FN6O8S/c1-25-19-30(37(45)34(20-25)58-23-31(17-18-35(46)53)49-42(57)59-44(7,8)9)11-10-12-36(54)50-39(43(4,5)6)41(56)51-22-32(52)21-33(51)40(55)48-26(2)28-13-15-29(16-14-28)38-27(3)47-24-60-38/h13-16,19-20,24,26,31-33,39,52H,10-12,17-18,21-23H2,1-9H3,(H2,46,53)(H,48,55)(H,49,57)(H,50,54)/t26-,31-,32+,33-,39?/m0/s1
• InChIKey: PORWVIGMKOYWDP-KGIPYWFBSA-N
• XLogP: 5.80
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate (CID 155189566) is tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate is Cc1cc(CCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(F)c(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate?

The InChIKey is PORWVIGMKOYWDP-KGIPYWFBSA-N. The full InChI is InChI=1S/C44H61FN6O8S/c1-25-19-30(37(45)34(20-25)58-23-31(17-18-35(46)53)49-42(57)59-44(7,8)9)11-10-12-36(54)50-39(43(4,5)6)41(56)51-22-32(52)21-33(51)40(55)48-26(2)28-13-15-29(16-14-28)38-27(3)47-24-60-38/h13-16,19-20,24,26,31-33,39,52H,10-12,17-18,21-23H2,1-9H3,(H2,46,53)(H,48,55)(H,49,57)(H,50,54)/t26-,31-,32+,33-,39?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 853.07 g/mol, XLogP of 5.80, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[2-fluoro-3-[4-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-5-methylphenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155189566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).