[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate

C30H35F2N3O6 — CID 138675299

About [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate

[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate (PubChem CID 138675299) has the molecular formula C30H35F2N3O6 and a molecular weight of 571.62 g/mol. Its IUPAC name is [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate
• PubChem CID: 138675299
• Molecular Formula: C30H35F2N3O6
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)ONC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@](C)(O)C(F)F
• InChI: InChI=1S/C30H35F2N3O6/c1-29(2,3)28(38)41-34-26(37)24(30(4,39)27(31)32)33-25(36)23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)19-35-15-17-40-18-16-35/h7-14,24,27,39H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,30+/m1/s1
• InChIKey: QTTKFNXHFPYTQE-HLADLETHSA-N
• XLogP: 2.65
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate?

The IUPAC name of [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate (CID 138675299) is [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate?

The canonical SMILES for [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@](C)(O)C(F)F.

What is the InChIKey of [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate?

The InChIKey is QTTKFNXHFPYTQE-HLADLETHSA-N. The full InChI is InChI=1S/C30H35F2N3O6/c1-29(2,3)28(38)41-34-26(37)24(30(4,39)27(31)32)33-25(36)23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)19-35-15-17-40-18-16-35/h7-14,24,27,39H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,30+/m1/s1.

What are the key properties of [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate?

[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 571.62 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 138675299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).