tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H37FN4O4S — CID 134358907

About tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 134358907) has the molecular formula C27H37FN4O4S and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134358907
• Molecular Formula: C27H37FN4O4S
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.25
• IUPAC Name: tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C27H37FN4O4S/c1-16-21(37-15-30-16)18-10-8-17(9-11-18)14-29-23(33)20-19(28)12-13-32(20)24(34)22(26(2,3)4)31-25(35)36-27(5,6)7/h8-11,15,19-20,22H,12-14H2,1-7H3,(H,29,33)(H,31,35)/t19-,20+,22-/m1/s1
• InChIKey: XAKXYGGGKCXWSF-RZUBCFFCSA-N
• XLogP: 4.61
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 134358907) is tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XAKXYGGGKCXWSF-RZUBCFFCSA-N. The full InChI is InChI=1S/C27H37FN4O4S/c1-16-21(37-15-30-16)18-10-8-17(9-11-18)14-29-23(33)20-19(28)12-13-32(20)24(34)22(26(2,3)4)31-25(35)36-27(5,6)7/h8-11,15,19-20,22H,12-14H2,1-7H3,(H,29,33)(H,31,35)/t19-,20+,22-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134358907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).