tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate

C40H57N7O6S — CID 169000585

About tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169000585) has the molecular formula C40H57N7O6S and a molecular weight of 764.01 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 169000585
• Molecular Formula: C40H57N7O6S
• Molecular Weight: 764.01 g/mol
• Exact Mass: 763.41
• IUPAC Name: tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C40H57N7O6S/c1-25(2)35(33-21-34(43-53-33)45-18-16-44(17-19-45)22-28-12-14-46(15-13-28)39(51)52-40(5,6)7)38(50)47-23-31(48)20-32(47)37(49)42-26(3)29-8-10-30(11-9-29)36-27(4)41-24-54-36/h8-11,21,24-26,28,31-32,35,48H,12-20,22-23H2,1-7H3,(H,42,49)/t26-,31+,32-,35+/m0/s1
• InChIKey: XCAYHJPBKVEZKF-FTOZPONHSA-N
• XLogP: 5.45
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 169000585) is tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is XCAYHJPBKVEZKF-FTOZPONHSA-N. The full InChI is InChI=1S/C40H57N7O6S/c1-25(2)35(33-21-34(43-53-33)45-18-16-44(17-19-45)22-28-12-14-46(15-13-28)39(51)52-40(5,6)7)38(50)47-23-31(48)20-32(47)37(49)42-26(3)29-8-10-30(11-9-29)36-27(4)41-24-54-36/h8-11,21,24-26,28,31-32,35,48H,12-20,22-23H2,1-7H3,(H,42,49)/t26-,31+,32-,35+/m0/s1.

What are the key properties of tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 764.01 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-[(2R)-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]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).