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

C37H48ClN5O8S — CID 143733851

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

(4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143733851) has the molecular formula C37H48ClN5O8S and a molecular weight of 758.34 g/mol. Its IUPAC name is (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143733851
• Molecular Formula: C37H48ClN5O8S
• Molecular Weight: 758.34 g/mol
• Exact Mass: 757.29
• IUPAC Name: (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-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)CC1C(=O)N[C@@H](CC1CCOCC1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C37H48ClN5O8S/c1-52(47,48)42-30(11-8-24-12-16-39-17-13-24)37(46)43-22-28(50-23-26-6-9-27(38)10-7-26)21-32(43)35(45)40-31(20-25-14-18-49-19-15-25)34(44)36-41-29-4-2-3-5-33(29)51-36/h2-7,9-10,24-25,28,30-32,39,42H,8,11-23H2,1H3,(H,40,45)/t28-,30-,31+,32?/m1/s1
• InChIKey: PZZWQZVJJHGLSJ-QKJUHQAFSA-N
• XLogP: 3.85
• TPSA: 169.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.34
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 143733851) is (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-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)CC1C(=O)N[C@@H](CC1CCOCC1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is PZZWQZVJJHGLSJ-QKJUHQAFSA-N. The full InChI is InChI=1S/C37H48ClN5O8S/c1-52(47,48)42-30(11-8-24-12-16-39-17-13-24)37(46)43-22-28(50-23-26-6-9-27(38)10-7-26)21-32(43)35(45)40-31(20-25-14-18-49-19-15-25)34(44)36-41-29-4-2-3-5-33(29)51-36/h2-7,9-10,24-25,28,30-32,39,42H,8,11-23H2,1H3,(H,40,45)/t28-,30-,31+,32?/m1/s1.

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

(4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 758.34 g/mol, XLogP of 3.85, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143733851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).