N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide

C28H35N3O5 — CID 58342952

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
SMILESCC(C)N(CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1)C(C)C
InChIInChI=1S/C28H35N3O5/c1-18(2)31(19(3)4)16-26(35)29-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)28(36)30-27(20(5)33)25(34)17-32/h8-15,18-20,27,32-33H,16-17H2,1-5H3,(H,29,35)(H,30,36)/t20-,27+/m1/s1
InChIKeyZFXMUBQZEQZPTF-HRFSGMKKSA-N
MW493.60 g/mol
LogP2.18
Rot. Bonds10

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58342952) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
PubChem CID58342952
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
SMILESCC(C)N(CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1)C(C)C
InChIInChI=1S/C28H35N3O5/c1-18(2)31(19(3)4)16-26(35)29-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)28(36)30-27(20(5)33)25(34)17-32/h8-15,18-20,27,32-33H,16-17H2,1-5H3,(H,29,35)(H,30,36)/t20-,27+/m1/s1
InChIKeyZFXMUBQZEQZPTF-HRFSGMKKSA-N
XLogP2.18
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.18
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-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
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
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-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343427
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59697182
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 58342987
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 158664575

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?
The IUPAC name of 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) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide is CC(C)N(CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1)C(C)C.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?
The InChIKey is ZFXMUBQZEQZPTF-HRFSGMKKSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-18(2)31(19(3)4)16-26(35)29-24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)28(36)30-27(20(5)33)25(34)17-32/h8-15,18-20,27,32-33H,16-17H2,1-5H3,(H,29,35)(H,30,36)/t20-,27+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 493.60 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).