N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide

C25H29N3O5 — CID 58343339

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
SMILESCOCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1
InChIInChI=1S/C25H29N3O5/c1-33-15-3-2-4-24(31)27-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)25(32)28-22(16-26)23(30)17-29/h7-14,22,29H,2-4,15-17,26H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyOHVUAPYTRJKJON-QFIPXVFZSA-N
MW451.52 g/mol
LogP1.46
Rot. Bonds11

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide (PubChem CID 58343339) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
PubChem CID58343339
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
SMILESCOCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1
InChIInChI=1S/C25H29N3O5/c1-33-15-3-2-4-24(31)27-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)25(32)28-22(16-26)23(30)17-29/h7-14,22,29H,2-4,15-17,26H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyOHVUAPYTRJKJON-QFIPXVFZSA-N
XLogP1.46
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
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-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
CID 58342517
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
CID 58343260
N-butan-2-yl-4-(5-methoxypentanoylamino)benzamide
CID 126801750
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-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343402
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide
CID 58342439
N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58343586
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide (CID 58343339) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide is COCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide?
The InChIKey is OHVUAPYTRJKJON-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-33-15-3-2-4-24(31)27-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)25(32)28-22(16-26)23(30)17-29/h7-14,22,29H,2-4,15-17,26H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide has a molecular weight of 451.52 g/mol, XLogP of 1.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).