(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C103H132BrCl2F2N15O21S3 — CID 159693682

About (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 159693682) has the molecular formula C103H132BrCl2F2N15O21S3 and a molecular weight of 2201.28 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 159693682
• Molecular Formula: C103H132BrCl2F2N15O21S3
• Molecular Weight: 2201.28 g/mol
• Exact Mass: 2197.74
• IUPAC Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C35H46ClN5O7S.C34H43BrFN5O7S.C34H43ClFN5O7S/c1-22(2)18-29(32(42)34-39-27-6-4-5-7-31(27)48-34)38-33(43)30-19-26(47-21-24-8-11-25(36)12-9-24)20-41(30)35(44)28(40-49(3,45)46)13-10-23-14-16-37-17-15-23;2*1-3-6-27(31(42)33-39-26-7-4-5-8-30(26)48-33)38-32(43)29-18-24(47-20-22-10-11-23(35)17-25(22)36)19-41(29)34(44)28(40-49(2,45)46)12-9-21-13-15-37-16-14-21/h4-9,11-12,22-23,26,28-30,37,40H,10,13-21H2,1-3H3,(H,38,43);2*4-5,7-8,10-11,17,21,24,27-29,37,40H,3,6,9,12-16,18-20H2,1-2H3,(H,38,43)/t26-,28-,29+,30+;2*24-,27+,28-,29+/m111/s1
• InChIKey: MWSPWFLBIYCKTF-MSNWOMAOSA-N
• XLogP: 12.13
• TPSA: 479.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.28
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 159693682) is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MWSPWFLBIYCKTF-MSNWOMAOSA-N. The full InChI is InChI=1S/C35H46ClN5O7S.C34H43BrFN5O7S.C34H43ClFN5O7S/c1-22(2)18-29(32(42)34-39-27-6-4-5-7-31(27)48-34)38-33(43)30-19-26(47-21-24-8-11-25(36)12-9-24)20-41(30)35(44)28(40-49(3,45)46)13-10-23-14-16-37-17-15-23;2*1-3-6-27(31(42)33-39-26-7-4-5-8-30(26)48-33)38-32(43)29-18-24(47-20-22-10-11-23(35)17-25(22)36)19-41(29)34(44)28(40-49(2,45)46)12-9-21-13-15-37-16-14-21/h4-9,11-12,22-23,26,28-30,37,40H,10,13-21H2,1-3H3,(H,38,43);2*4-5,7-8,10-11,17,21,24,27-29,37,40H,3,6,9,12-16,18-20H2,1-2H3,(H,38,43)/t26-,28-,29+,30+;2*24-,27+,28-,29+/m111/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2201.28 g/mol, XLogP of 12.13, 45 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159693682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).