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

C36H42ClN5O8S — CID 143733799

About (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-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-(furan-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143733799) has the molecular formula C36H42ClN5O8S and a molecular weight of 740.28 g/mol. Its IUPAC name is (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-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-(furan-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143733799
• Molecular Formula: C36H42ClN5O8S
• Molecular Weight: 740.28 g/mol
• Exact Mass: 739.24
• IUPAC Name: (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-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](Cc1ccco1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C36H42ClN5O8S/c1-51(46,47)41-29(13-10-23-14-16-38-17-15-23)36(45)42-21-27(49-22-24-8-11-25(37)12-9-24)20-31(42)34(44)39-30(19-26-5-4-18-48-26)33(43)35-40-28-6-2-3-7-32(28)50-35/h2-9,11-12,18,23,27,29-31,38,41H,10,13-17,19-22H2,1H3,(H,39,44)/t27-,29-,30+,31?/m1/s1
• InChIKey: XHHNYDROZNLQQG-FWPWONPKSA-N
• XLogP: 3.87
• TPSA: 173.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.28
LogP ≤ 5	3.87
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-(furan-2-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-(furan-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 143733799) is (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-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-(furan-2-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-(furan-2-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](Cc1ccco1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is XHHNYDROZNLQQG-FWPWONPKSA-N. The full InChI is InChI=1S/C36H42ClN5O8S/c1-51(46,47)41-29(13-10-23-14-16-38-17-15-23)36(45)42-21-27(49-22-24-8-11-25(37)12-9-24)20-31(42)34(44)39-30(19-26-5-4-18-48-26)33(43)35-40-28-6-2-3-7-32(28)50-35/h2-9,11-12,18,23,27,29-31,38,41H,10,13-17,19-22H2,1H3,(H,39,44)/t27-,29-,30+,31?/m1/s1.

What are the key properties of (4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-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-(furan-2-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 740.28 g/mol, XLogP of 3.87, 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-(furan-2-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 143733799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).