(2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C32H47BrN4O5S — CID 175979569

About (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175979569) has the molecular formula C32H47BrN4O5S and a molecular weight of 679.72 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175979569
• Molecular Formula: C32H47BrN4O5S
• Molecular Weight: 679.72 g/mol
• Exact Mass: 678.25
• IUPAC Name: (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CSc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCBr)C(C)(C)C)cc1
• InChI: InChI=1S/C32H47BrN4O5S/c1-32(2,3)28(36-26(39)12-10-8-6-5-7-9-11-17-33)31(41)37-20-24(38)18-25(37)29(40)34-19-22-13-15-23(16-14-22)27-30(43-4)35-21-42-27/h13-16,21,24-25,28,38H,5-12,17-20H2,1-4H3,(H,34,40)(H,36,39)/t24-,25-,28+/m0/s1
• InChIKey: YZKSYQBNWJOXJS-PNIUZAESSA-N
• XLogP: 5.69
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175979569) is (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CSc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCBr)C(C)(C)C)cc1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YZKSYQBNWJOXJS-PNIUZAESSA-N. The full InChI is InChI=1S/C32H47BrN4O5S/c1-32(2,3)28(36-26(39)12-10-8-6-5-7-9-11-17-33)31(41)37-20-24(38)18-25(37)29(40)34-19-22-13-15-23(16-14-22)27-30(43-4)35-21-42-27/h13-16,21,24-25,28,38H,5-12,17-20H2,1-4H3,(H,34,40)(H,36,39)/t24-,25-,28+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 679.72 g/mol, XLogP of 5.69, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-(10-bromodecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methylsulfanyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175979569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).