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

C27H38N4O5S — CID 162513427

About tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 162513427) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162513427
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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]2CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@H]2O)cc1
• InChI: InChI=1S/C27H38N4O5S/c1-16-21(37-15-29-16)18-10-8-17(9-11-18)12-28-23(33)19-13-31(14-20(19)32)24(34)22(26(2,3)4)30-25(35)36-27(5,6)7/h8-11,15,19-20,22,32H,12-14H2,1-7H3,(H,28,33)(H,30,35)/t19-,20-,22+/m0/s1
• InChIKey: TYCQOPGYRAOAEA-JAXLGGSGSA-N
• XLogP: 3.49
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162513427) is tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[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]2CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@H]2O)cc1.

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

The InChIKey is TYCQOPGYRAOAEA-JAXLGGSGSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-16-21(37-15-29-16)18-10-8-17(9-11-18)12-28-23(33)19-13-31(14-20(19)32)24(34)22(26(2,3)4)30-25(35)36-27(5,6)7/h8-11,15,19-20,22,32H,12-14H2,1-7H3,(H,28,33)(H,30,35)/t19-,20-,22+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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-[(3R,4S)-3-hydroxy-4-[[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 530.69 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[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 162513427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).