methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate

C29H31F2N3O4 — CID 123990587

IUPACmethyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(C)(N)C(F)CF
InChIInChI=1S/C29H31F2N3O4/c1-29(32,25(31)19-30)26(28(36)37-2)33-27(35)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-34-15-17-38-18-16-34/h7-14,25-26H,15-20,32H2,1-2H3,(H,33,35)
InChIKeyHSSXZWZUAFSYAB-UHFFFAOYSA-N
MW523.58 g/mol
LogP2.22
Rot. Bonds8

About methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate

methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate (PubChem CID 123990587) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate
PubChem CID123990587
Molecular FormulaC29H31F2N3O4
Molecular Weight523.58 g/mol
Exact Mass523.23
IUPAC Namemethyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(C)(N)C(F)CF
InChIInChI=1S/C29H31F2N3O4/c1-29(32,25(31)19-30)26(28(36)37-2)33-27(35)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-34-15-17-38-18-16-34/h7-14,25-26H,15-20,32H2,1-2H3,(H,33,35)
InChIKeyHSSXZWZUAFSYAB-UHFFFAOYSA-N
XLogP2.22
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
[[(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
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 88583954
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]benzamide
CID 59417412
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate?
The IUPAC name of methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate (CID 123990587) is methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate.
What is the SMILES notation for methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate?
The canonical SMILES for methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate is COC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(C)(N)C(F)CF.
What is the InChIKey of methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate?
The InChIKey is HSSXZWZUAFSYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-29(32,25(31)19-30)26(28(36)37-2)33-27(35)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-34-15-17-38-18-16-34/h7-14,25-26H,15-20,32H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate?
methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate has a molecular weight of 523.58 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,5-difluoro-3-methyl-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzoyl]amino]pentanoate is sourced from PubChem (CID 123990587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).