(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C37H49ClN6O7S — CID 59013202

About (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-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-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59013202) has the molecular formula C37H49ClN6O7S and a molecular weight of 757.35 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)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)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59013202
• Molecular Formula: C37H49ClN6O7S
• Molecular Weight: 757.35 g/mol
• Exact Mass: 756.31
• IUPAC Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C37H49ClN6O7S/c1-52(48,49)43-30(11-8-24-12-16-39-17-13-24)37(47)44-22-28(50-23-26-6-9-27(38)10-7-26)21-32(44)35(46)41-31(20-25-14-18-40-19-15-25)34(45)36-42-29-4-2-3-5-33(29)51-36/h2-7,9-10,24-25,28,30-32,39-40,43H,8,11-23H2,1H3,(H,41,46)/t28-,30-,31+,32+/m1/s1
• InChIKey: DXVARHHBMXMSQU-BCSWWHSASA-N
• XLogP: 3.42
• TPSA: 171.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.35
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)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)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59013202) is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)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)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)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)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DXVARHHBMXMSQU-BCSWWHSASA-N. The full InChI is InChI=1S/C37H49ClN6O7S/c1-52(48,49)43-30(11-8-24-12-16-39-17-13-24)37(47)44-22-28(50-23-26-6-9-27(38)10-7-26)21-32(44)35(46)41-31(20-25-14-18-40-19-15-25)34(45)36-42-29-4-2-3-5-33(29)51-36/h2-7,9-10,24-25,28,30-32,39-40,43H,8,11-23H2,1H3,(H,41,46)/t28-,30-,31+,32+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-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-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 757.35 g/mol, XLogP of 3.42, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59013202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).