(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C37H48ClN5O5 — CID 143733813

About (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143733813) has the molecular formula C37H48ClN5O5 and a molecular weight of 678.27 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143733813
• Molecular Formula: C37H48ClN5O5
• Molecular Weight: 678.27 g/mol
• Exact Mass: 677.33
• IUPAC Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C37H48ClN5O5/c1-39-30(15-12-24-16-18-40-19-17-24)37(46)43-22-28(47-23-26-10-13-27(38)14-11-26)21-32(43)35(45)41-31(20-25-6-2-3-7-25)34(44)36-42-29-8-4-5-9-33(29)48-36/h4-5,8-11,13-14,24-25,28,30-32,39-40H,2-3,6-7,12,15-23H2,1H3,(H,41,45)/t28-,30-,31+,32+/m1/s1
• InChIKey: OOFNRJSJJGXZSC-BCSWWHSASA-N
• XLogP: 5.28
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.27
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 143733813) is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CN[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is OOFNRJSJJGXZSC-BCSWWHSASA-N. The full InChI is InChI=1S/C37H48ClN5O5/c1-39-30(15-12-24-16-18-40-19-17-24)37(46)43-22-28(47-23-26-10-13-27(38)14-11-26)21-32(43)35(45)41-31(20-25-6-2-3-7-25)34(44)36-42-29-8-4-5-9-33(29)48-36/h4-5,8-11,13-14,24-25,28,30-32,39-40H,2-3,6-7,12,15-23H2,1H3,(H,41,45)/t28-,30-,31+,32+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 678.27 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143733813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).