benzyl 5-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]cycloundecane-1-carboxylate

C46H65N3O5S — CID 166852893

About benzyl 5-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]cycloundecane-1-carboxylate

benzyl 5-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]cycloundecane-1-carboxylate (PubChem CID 166852893) has the molecular formula C46H65N3O5S and a molecular weight of 772.11 g/mol. Its IUPAC name is benzyl 5-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]cycloundecane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-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]cycloundecane-1-carboxylate
• PubChem CID: 166852893
• Molecular Formula: C46H65N3O5S
• Molecular Weight: 772.11 g/mol
• Exact Mass: 771.46
• IUPAC Name: benzyl 5-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]cycloundecane-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)CCCCCCC(C(C)(C)C)CCC2)cc1
• InChI: InChI=1S/C46H65N3O5S/c1-31(34-21-23-35(24-22-34)39-32(2)47-30-55-39)48-41(51)38-27-37(50)28-49(38)42(52)40(45(6,7)8)46(43(53)54-29-33-17-12-11-13-18-33)25-15-10-9-14-19-36(20-16-26-46)44(3,4)5/h11-13,17-18,21-24,30-31,36-38,40,50H,9-10,14-16,19-20,25-29H2,1-8H3,(H,48,51)/t31-,36?,37+,38-,40+,46?/m0/s1
• InChIKey: FVHFQGFSJUBYDE-DEPUPQOKSA-N
• XLogP: 9.84
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.11
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 5-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]cycloundecane-1-carboxylate?

The IUPAC name of benzyl 5-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]cycloundecane-1-carboxylate (CID 166852893) is benzyl 5-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]cycloundecane-1-carboxylate.

What is the SMILES notation for benzyl 5-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]cycloundecane-1-carboxylate?

The canonical SMILES for benzyl 5-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]cycloundecane-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)CCCCCCC(C(C)(C)C)CCC2)cc1.

What is the InChIKey of benzyl 5-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]cycloundecane-1-carboxylate?

The InChIKey is FVHFQGFSJUBYDE-DEPUPQOKSA-N. The full InChI is InChI=1S/C46H65N3O5S/c1-31(34-21-23-35(24-22-34)39-32(2)47-30-55-39)48-41(51)38-27-37(50)28-49(38)42(52)40(45(6,7)8)46(43(53)54-29-33-17-12-11-13-18-33)25-15-10-9-14-19-36(20-16-26-46)44(3,4)5/h11-13,17-18,21-24,30-31,36-38,40,50H,9-10,14-16,19-20,25-29H2,1-8H3,(H,48,51)/t31-,36?,37+,38-,40+,46?/m0/s1.

What are the key properties of benzyl 5-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]cycloundecane-1-carboxylate?

benzyl 5-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]cycloundecane-1-carboxylate has a molecular weight of 772.11 g/mol, XLogP of 9.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-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]cycloundecane-1-carboxylate is sourced from PubChem (CID 166852893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).