benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate

C45H63N3O5S — CID 166852874

About benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate

benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate (PubChem CID 166852874) has the molecular formula C45H63N3O5S and a molecular weight of 758.08 g/mol. Its IUPAC name is benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate
• PubChem CID: 166852874
• Molecular Formula: C45H63N3O5S
• Molecular Weight: 758.08 g/mol
• Exact Mass: 757.45
• IUPAC Name: benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)C2(C(=O)OCc3ccccc3)CCCCC(C(C)(C)C)CCCC2)cc1
• InChI: InChI=1S/C45H63N3O5S/c1-30(33-20-22-34(23-21-33)38-31(2)46-29-54-38)47-40(50)37-26-36(49)27-48(37)41(51)39(44(6,7)8)45(42(52)53-28-32-16-10-9-11-17-32)24-14-12-18-35(43(3,4)5)19-13-15-25-45/h9-11,16-17,20-23,29-30,35-37,39,49H,12-15,18-19,24-28H2,1-8H3,(H,47,50)/t30-,35?,36+,37-,39+,45?/m0/s1
• InChIKey: SNQRNBVOVVBDCC-MJXOGADKSA-N
• XLogP: 9.45
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.08
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate?

The IUPAC name of benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate (CID 166852874) is benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate.

What is the SMILES notation for benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate?

The canonical SMILES for benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)C2(C(=O)OCc3ccccc3)CCCCC(C(C)(C)C)CCCC2)cc1.

What is the InChIKey of benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate?

The InChIKey is SNQRNBVOVVBDCC-MJXOGADKSA-N. The full InChI is InChI=1S/C45H63N3O5S/c1-30(33-20-22-34(23-21-33)38-31(2)46-29-54-38)47-40(50)37-26-36(49)27-48(37)41(51)39(44(6,7)8)45(42(52)53-28-32-16-10-9-11-17-32)24-14-12-18-35(43(3,4)5)19-13-15-25-45/h9-11,16-17,20-23,29-30,35-37,39,49H,12-15,18-19,24-28H2,1-8H3,(H,47,50)/t30-,35?,36+,37-,39+,45?/m0/s1.

What are the key properties of benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate?

benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate has a molecular weight of 758.08 g/mol, XLogP of 9.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate is sourced from PubChem (CID 166852874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).