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

C35H46ClN5O7S — CID 143733828

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

(4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143733828) has the molecular formula C35H46ClN5O7S and a molecular weight of 716.30 g/mol. Its IUPAC name is (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143733828
• Molecular Formula: C35H46ClN5O7S
• Molecular Weight: 716.30 g/mol
• Exact Mass: 715.28
• IUPAC Name: (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C35H46ClN5O7S/c1-4-22(2)31(32(42)34-38-27-7-5-6-8-30(27)48-34)39-33(43)29-19-26(47-21-24-9-12-25(36)13-10-24)20-41(29)35(44)28(40-49(3,45)46)14-11-23-15-17-37-18-16-23/h5-10,12-13,22-23,26,28-29,31,37,40H,4,11,14-21H2,1-3H3,(H,39,43)/t22-,26+,28+,29?,31-/m0/s1
• InChIKey: YUUMNWJVTCMUCO-XTZPGLCJSA-N
• XLogP: 4.08
• TPSA: 159.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 143733828) is (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-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,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)C1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.

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

The InChIKey is YUUMNWJVTCMUCO-XTZPGLCJSA-N. The full InChI is InChI=1S/C35H46ClN5O7S/c1-4-22(2)31(32(42)34-38-27-7-5-6-8-30(27)48-34)39-33(43)29-19-26(47-21-24-9-12-25(36)13-10-24)20-41(29)35(44)28(40-49(3,45)46)14-11-23-15-17-37-18-16-23/h5-10,12-13,22-23,26,28-29,31,37,40H,4,11,14-21H2,1-3H3,(H,39,43)/t22-,26+,28+,29?,31-/m0/s1.

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

(4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 716.30 g/mol, XLogP of 4.08, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).