(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C38H44ClN5O10S3 — CID 24969136

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 24969136) has the molecular formula C38H44ClN5O10S3 and a molecular weight of 862.45 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 24969136
• Molecular Formula: C38H44ClN5O10S3
• Molecular Weight: 862.45 g/mol
• Exact Mass: 861.19
• IUPAC Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](C/C=C/CS(=O)(=O)c1ccccc1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C38H44ClN5O10S3/c1-55(48,49)43-32(15-8-10-22-56(50,51)28-11-3-2-4-12-28)38(47)44-24-29(57(52,53)25-26-17-19-27(39)20-18-26)23-33(44)36(46)41-31(14-7-9-21-40)35(45)37-42-30-13-5-6-16-34(30)54-37/h2-6,8,10-13,16-20,29,31-33,43H,7,9,14-15,21-25,40H2,1H3,(H,41,46)/b10-8+/t29-,31+,32-,33+/m1/s1
• InChIKey: RHQDLXZKKMMOFO-PEUGFGFFSA-N
• XLogP: 3.20
• TPSA: 232.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.45
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 24969136) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]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]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](C/C=C/CS(=O)(=O)c1ccccc1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(Cl)cc2)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]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?

The InChIKey is RHQDLXZKKMMOFO-PEUGFGFFSA-N. The full InChI is InChI=1S/C38H44ClN5O10S3/c1-55(48,49)43-32(15-8-10-22-56(50,51)28-11-3-2-4-12-28)38(47)44-24-29(57(52,53)25-26-17-19-27(39)20-18-26)23-33(44)36(46)41-31(14-7-9-21-40)35(45)37-42-30-13-5-6-16-34(30)54-37/h2-6,8,10-13,16-20,29,31-33,43H,7,9,14-15,21-25,40H2,1H3,(H,41,46)/b10-8+/t29-,31+,32-,33+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 862.45 g/mol, XLogP of 3.20, 19 rotatable bonds, 3 hydrogen bond donors, and 12 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]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24969136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).