tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate

C38H52N6O7S — CID 169000708

About tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 169000708) has the molecular formula C38H52N6O7S and a molecular weight of 736.94 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate
• PubChem CID: 169000708
• Molecular Formula: C38H52N6O7S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.36
• IUPAC Name: tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C38H52N6O7S/c1-22(2)33(31-17-32(41-51-31)43-19-29(20-43)49-28-12-14-42(15-13-28)37(48)50-38(5,6)7)36(47)44-18-27(45)16-30(44)35(46)40-23(3)25-8-10-26(11-9-25)34-24(4)39-21-52-34/h8-11,17,21-23,27-30,33,45H,12-16,18-20H2,1-7H3,(H,40,46)/t23-,27+,30-,33-/m0/s1
• InChIKey: VNVRYRNDKYGESF-PAERHYPUSA-N
• XLogP: 5.29
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate (CID 169000708) is tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C3)no2)C(C)C)cc1.

What is the InChIKey of tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate?

The InChIKey is VNVRYRNDKYGESF-PAERHYPUSA-N. The full InChI is InChI=1S/C38H52N6O7S/c1-22(2)33(31-17-32(41-51-31)43-19-29(20-43)49-28-12-14-42(15-13-28)37(48)50-38(5,6)7)36(47)44-18-27(45)16-30(44)35(46)40-23(3)25-8-10-26(11-9-25)34-24(4)39-21-52-34/h8-11,17,21-23,27-30,33,45H,12-16,18-20H2,1-7H3,(H,40,46)/t23-,27+,30-,33-/m0/s1.

What are the key properties of tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 736.94 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[5-[(2S)-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]azetidin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 169000708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).