N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide

C29H30N4O4 — CID 58342439

IUPACN-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CCCc3ccncc3)cc2)cc1)C(=O)CO
InChIInChI=1S/C29H30N4O4/c1-20(30)28(26(35)19-34)33-29(37)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)32-27(36)4-2-3-21-15-17-31-18-16-21/h7-18,20,28,34H,2-4,19,30H2,1H3,(H,32,36)(H,33,37)/t20-,28+/m1/s1
InChIKeyDISJYSKYEGPMHN-NGOKVRLYSA-N
MW498.58 g/mol
LogP2.45
Rot. Bonds10

About N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide

N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide (PubChem CID 58342439) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide
PubChem CID58342439
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CCCc3ccncc3)cc2)cc1)C(=O)CO
InChIInChI=1S/C29H30N4O4/c1-20(30)28(26(35)19-34)33-29(37)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)32-27(36)4-2-3-21-15-17-31-18-16-21/h7-18,20,28,34H,2-4,19,30H2,1H3,(H,32,36)(H,33,37)/t20-,28+/m1/s1
InChIKeyDISJYSKYEGPMHN-NGOKVRLYSA-N
XLogP2.45
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide
CID 58343352
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
CID 58343255
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
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-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342952
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342995

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide (CID 58342439) is N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CCCc3ccncc3)cc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide?
The InChIKey is DISJYSKYEGPMHN-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20(30)28(26(35)19-34)33-29(37)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)32-27(36)4-2-3-21-15-17-31-18-16-21/h7-18,20,28,34H,2-4,19,30H2,1H3,(H,32,36)(H,33,37)/t20-,28+/m1/s1.
What are the key properties of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide?
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-pyridin-4-ylbutanoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).