tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate

C32H43N5O6S — CID 170048126

About tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 170048126) has the molecular formula C32H43N5O6S and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 170048126
• Molecular Formula: C32H43N5O6S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.29
• IUPAC Name: tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(CN(C)C(=O)OC(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C32H43N5O6S/c1-18(2)27(26-13-23(35-43-26)15-36(8)31(41)42-32(5,6)7)30(40)37-16-24(38)14-25(37)29(39)34-19(3)21-9-11-22(12-10-21)28-20(4)33-17-44-28/h9-13,17-19,24-25,27,38H,14-16H2,1-8H3,(H,34,39)/t19-,24+,25-,27?/m0/s1
• InChIKey: QUEPLUMFRLIFGR-MATYMMCASA-N
• XLogP: 5.05
• TPSA: 138.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate (CID 170048126) is tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(CN(C)C(=O)OC(C)(C)C)no2)C(C)C)cc1.

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

The InChIKey is QUEPLUMFRLIFGR-MATYMMCASA-N. The full InChI is InChI=1S/C32H43N5O6S/c1-18(2)27(26-13-23(35-43-26)15-36(8)31(41)42-32(5,6)7)30(40)37-16-24(38)14-25(37)29(39)34-19(3)21-9-11-22(12-10-21)28-20(4)33-17-44-28/h9-13,17-19,24-25,27,38H,14-16H2,1-8H3,(H,34,39)/t19-,24+,25-,27?/m0/s1.

What are the key properties of tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 625.79 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170048126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).