N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide

C27H27N3O4 — CID 58342517

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CCC3CC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H27N3O4/c28-17-24(25(32)18-31)30-27(34)22-12-7-19(8-13-22)3-1-2-4-20-9-14-23(15-10-20)29-26(33)16-11-21-5-6-21/h7-10,12-15,21,24,31H,5-6,11,16-18,28H2,(H,29,33)(H,30,34)/t24-/m0/s1
InChIKeyYDYXGNJGMZVHSE-DEOSSOPVSA-N
MW457.53 g/mol
LogP1.84
Rot. Bonds9

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 58342517) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
PubChem CID58342517
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CCC3CC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H27N3O4/c28-17-24(25(32)18-31)30-27(34)22-12-7-19(8-13-22)3-1-2-4-20-9-14-23(15-10-20)29-26(33)16-11-21-5-6-21/h7-10,12-15,21,24,31H,5-6,11,16-18,28H2,(H,29,33)(H,30,34)/t24-/m0/s1
InChIKeyYDYXGNJGMZVHSE-DEOSSOPVSA-N
XLogP1.84
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
CID 58343260
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
4-[4-[4-[2-(2-aminoethylamino)-2-oxoethyl]phenyl]buta-1,3-diynyl]-N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]benzamide
CID 58342712
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343402
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343432
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343416
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342943
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(3-amino-2-oxopropyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343298

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide (CID 58342517) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CCC3CC3)cc2)cc1)C(=O)CO.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide?
The InChIKey is YDYXGNJGMZVHSE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O4/c28-17-24(25(32)18-31)30-27(34)22-12-7-19(8-13-22)3-1-2-4-20-9-14-23(15-10-20)29-26(33)16-11-21-5-6-21/h7-10,12-15,21,24,31H,5-6,11,16-18,28H2,(H,29,33)(H,30,34)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 58342517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).