tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate

C31H37NO7 — CID 158236198

IUPACtert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(CCCCCCC(=O)OC(C)(C)C)o2)cc1)[C@@H](C)O
InChIInChI=1S/C31H37NO7/c1-22(33)28(30(36)37-5)32-29(35)24-18-16-23(17-19-24)12-10-11-14-26-21-20-25(38-26)13-8-6-7-9-15-27(34)39-31(2,3)4/h16-22,28,33H,6-9,13,15H2,1-5H3,(H,32,35)/t22-,28+/m1/s1
InChIKeyGEZJORSQEKLFNG-DFHRPNOPSA-N
MW535.64 g/mol
LogP4.17
Rot. Bonds11

About tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate

tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate (PubChem CID 158236198) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate
PubChem CID158236198
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Nametert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(CCCCCCC(=O)OC(C)(C)C)o2)cc1)[C@@H](C)O
InChIInChI=1S/C31H37NO7/c1-22(33)28(30(36)37-5)32-29(35)24-18-16-23(17-19-24)12-10-11-14-26-21-20-25(38-26)13-8-6-7-9-15-27(34)39-31(2,3)4/h16-22,28,33H,6-9,13,15H2,1-5H3,(H,32,35)/t22-,28+/m1/s1
InChIKeyGEZJORSQEKLFNG-DFHRPNOPSA-N
XLogP4.17
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
4-[4-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155392900
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155384654
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155407303
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate?
The IUPAC name of tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate (CID 158236198) is tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate?
The canonical SMILES for tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate is COC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(CCCCCCC(=O)OC(C)(C)C)o2)cc1)[C@@H](C)O.
What is the InChIKey of tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate?
The InChIKey is GEZJORSQEKLFNG-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H37NO7/c1-22(33)28(30(36)37-5)32-29(35)24-18-16-23(17-19-24)12-10-11-14-26-21-20-25(38-26)13-8-6-7-9-15-27(34)39-31(2,3)4/h16-22,28,33H,6-9,13,15H2,1-5H3,(H,32,35)/t22-,28+/m1/s1.
What are the key properties of tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate?
tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate has a molecular weight of 535.64 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate is sourced from PubChem (CID 158236198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).