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

C27H32N4O5 — CID 58342987

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H32N4O5/c1-19(33)26(24(34)18-32)29-27(36)22-9-5-20(6-10-22)3-4-21-7-11-23(12-8-21)28-25(35)17-31-15-13-30(2)14-16-31/h5-12,19,26,32-33H,13-18H2,1-2H3,(H,28,35)(H,29,36)/t19-,26+/m1/s1
InChIKeyRWMHKNRHYWPMNB-BCHFMIIMSA-N
MW492.58 g/mol
LogP0.31
Rot. Bonds8

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58342987) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
PubChem CID58342987
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H32N4O5/c1-19(33)26(24(34)18-32)29-27(36)22-9-5-20(6-10-22)3-4-21-7-11-23(12-8-21)28-25(35)17-31-15-13-30(2)14-16-31/h5-12,19,26,32-33H,13-18H2,1-2H3,(H,28,35)(H,29,36)/t19-,26+/m1/s1
InChIKeyRWMHKNRHYWPMNB-BCHFMIIMSA-N
XLogP0.31
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 58343066
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697713
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-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
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
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 59697008
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
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-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?
The IUPAC name of 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) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?
The InChIKey is RWMHKNRHYWPMNB-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-19(33)26(24(34)18-32)29-27(36)22-9-5-20(6-10-22)3-4-21-7-11-23(12-8-21)28-25(35)17-31-15-13-30(2)14-16-31/h5-12,19,26,32-33H,13-18H2,1-2H3,(H,28,35)(H,29,36)/t19-,26+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 492.58 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).