(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C34H42BrN5O7S2 — CID 70312346

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70312346) has the molecular formula C34H42BrN5O7S2 and a molecular weight of 776.78 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70312346
• Molecular Formula: C34H42BrN5O7S2
• Molecular Weight: 776.78 g/mol
• Exact Mass: 775.17
• IUPAC Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCC2=CCC(Br)S2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C34H42BrN5O7S2/c1-49(44,45)39-27(16-14-22-9-3-2-4-10-22)34(43)40-20-23(46-21-24-15-17-30(35)48-24)19-28(40)32(42)37-26(12-7-8-18-36)31(41)33-38-25-11-5-6-13-29(25)47-33/h2-6,9-11,13,15,23,26-28,30,39H,7-8,12,14,16-21,36H2,1H3,(H,37,42)/t23-,26+,27-,28+,30?/m1/s1
• InChIKey: KSYOWDRJNORUQG-VHFSNIGVSA-N
• XLogP: 3.90
• TPSA: 173.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 70312346) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCC2=CCC(Br)S2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KSYOWDRJNORUQG-VHFSNIGVSA-N. The full InChI is InChI=1S/C34H42BrN5O7S2/c1-49(44,45)39-27(16-14-22-9-3-2-4-10-22)34(43)40-20-23(46-21-24-15-17-30(35)48-24)19-28(40)32(42)37-26(12-7-8-18-36)31(41)33-38-25-11-5-6-13-29(25)47-33/h2-6,9-11,13,15,23,26-28,30,39H,7-8,12,14,16-21,36H2,1H3,(H,37,42)/t23-,26+,27-,28+,30?/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 776.78 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(2-bromo-2,3-dihydrothiophen-5-yl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70312346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).