tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate

C40H61ClN6O9S — CID 59490975

About tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 59490975) has the molecular formula C40H61ClN6O9S and a molecular weight of 837.48 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
• PubChem CID: 59490975
• Molecular Formula: C40H61ClN6O9S
• Molecular Weight: 837.48 g/mol
• Exact Mass: 836.39
• IUPAC Name: tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
• SMILES: CCc1nc(C(O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCN(C(=O)OC(C)(C)C)CC2)NS(C)(=O)=O)no1
• InChI: InChI=1S/C40H61ClN6O9S/c1-6-34-43-36(44-56-34)35(48)32(22-27-10-8-7-9-11-27)42-37(49)33-23-30(54-25-28-12-15-29(41)16-13-28)24-47(33)38(50)31(45-57(5,52)53)17-14-26-18-20-46(21-19-26)39(51)55-40(2,3)4/h12-13,15-16,26-27,30-33,35,45,48H,6-11,14,17-25H2,1-5H3,(H,42,49)/t30-,31-,32+,33+,35?/m1/s1
• InChIKey: PAHGEDSNELOTAY-MFVLBSSYSA-N
• XLogP: 5.31
• TPSA: 193.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate (CID 59490975) is tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate is CCc1nc(C(O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCN(C(=O)OC(C)(C)C)CC2)NS(C)(=O)=O)no1.

What is the InChIKey of tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?

The InChIKey is PAHGEDSNELOTAY-MFVLBSSYSA-N. The full InChI is InChI=1S/C40H61ClN6O9S/c1-6-34-43-36(44-56-34)35(48)32(22-27-10-8-7-9-11-27)42-37(49)33-23-30(54-25-28-12-15-29(41)16-13-28)24-47(33)38(50)31(45-57(5,52)53)17-14-26-18-20-46(21-19-26)39(51)55-40(2,3)4/h12-13,15-16,26-27,30-33,35,45,48H,6-11,14,17-25H2,1-5H3,(H,42,49)/t30-,31-,32+,33+,35?/m1/s1.

What are the key properties of tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?

tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 837.48 g/mol, XLogP of 5.31, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59490975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).