tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate

C34H49N5O6S — CID 169087109

About tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate

tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate (PubChem CID 169087109) has the molecular formula C34H49N5O6S and a molecular weight of 655.86 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate
• PubChem CID: 169087109
• Molecular Formula: C34H49N5O6S
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.34
• IUPAC Name: tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2CC(NC(=O)OC(C)(C)C)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H49N5O6S/c1-19(22-9-11-23(12-10-22)28-20(2)35-18-46-28)36-30(42)26-16-25(40)17-39(26)31(43)29(33(3,4)5)38-27(41)15-21-13-24(14-21)37-32(44)45-34(6,7)8/h9-12,18-19,21,24-26,29,40H,13-17H2,1-8H3,(H,36,42)(H,37,44)(H,38,41)/t19-,21?,24?,25+,26-,29+/m0/s1
• InChIKey: NASJSRBWQCUINE-OSBJATKPSA-N
• XLogP: 4.48
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate (CID 169087109) is tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2CC(NC(=O)OC(C)(C)C)C2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate?

The InChIKey is NASJSRBWQCUINE-OSBJATKPSA-N. The full InChI is InChI=1S/C34H49N5O6S/c1-19(22-9-11-23(12-10-22)28-20(2)35-18-46-28)36-30(42)26-16-25(40)17-39(26)31(43)29(33(3,4)5)38-27(41)15-21-13-24(14-21)37-32(44)45-34(6,7)8/h9-12,18-19,21,24-26,29,40H,13-17H2,1-8H3,(H,36,42)(H,37,44)(H,38,41)/t19-,21?,24?,25+,26-,29+/m0/s1.

What are the key properties of tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate?

tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate has a molecular weight of 655.86 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[(2S)-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]-2-oxoethyl]cyclobutyl]carbamate is sourced from PubChem (CID 169087109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).