N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide

C23H25N3O4 — CID 58343586

IUPACN-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESNCCCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C23H25N3O4/c24-14-4-7-22(29)25-15-20(21(28)16-27)26-23(30)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-13,20,27H,4,7,14-16,24H2,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyNNFUJFMHGWEKDH-FQEVSTJZSA-N
MW407.47 g/mol
LogP0.60
Rot. Bonds9

About N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 58343586) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID58343586
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESNCCCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C23H25N3O4/c24-14-4-7-22(29)25-15-20(21(28)16-27)26-23(30)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-13,20,27H,4,7,14-16,24H2,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyNNFUJFMHGWEKDH-FQEVSTJZSA-N
XLogP0.60
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.60
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)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58342387
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
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-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
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-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59697103
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
CID 58342473
4-amino-N-(2-phenylsulfanylpropyl)butanamide
CID 119335487
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343416

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide (CID 58343586) is N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide is NCCCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO.
What is the InChIKey of N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is NNFUJFMHGWEKDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O4/c24-14-4-7-22(29)25-15-20(21(28)16-27)26-23(30)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-13,20,27H,4,7,14-16,24H2,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 407.47 g/mol, XLogP of 0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 58343586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).