N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide

C30H31NO4 — CID 58342926

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
SMILESCc1cccc(CCCc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc3)cc2)c1
InChIInChI=1S/C30H31NO4/c1-21-5-3-7-26(19-21)8-4-6-23-9-11-24(12-10-23)13-14-25-15-17-27(18-16-25)30(35)31-29(22(2)33)28(34)20-32/h3,5,7,9-12,15-19,22,29,32-33H,4,6,8,20H2,1-2H3,(H,31,35)/t22-,29+/m1/s1
InChIKeyPPDWCORGPQKHGJ-MNNSJKJDSA-N
MW469.58 g/mol
LogP3.61
Rot. Bonds9

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide (PubChem CID 58342926) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
PubChem CID58342926
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
SMILESCc1cccc(CCCc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc3)cc2)c1
InChIInChI=1S/C30H31NO4/c1-21-5-3-7-26(19-21)8-4-6-23-9-11-24(12-10-23)13-14-25-15-17-27(18-16-25)30(35)31-29(22(2)33)28(34)20-32/h3,5,7,9-12,15-19,22,29,32-33H,4,6,8,20H2,1-2H3,(H,31,35)/t22-,29+/m1/s1
InChIKeyPPDWCORGPQKHGJ-MNNSJKJDSA-N
XLogP3.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[ethyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58342457
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide (CID 58342926) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide is Cc1cccc(CCCc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc3)cc2)c1.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide?
The InChIKey is PPDWCORGPQKHGJ-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H31NO4/c1-21-5-3-7-26(19-21)8-4-6-23-9-11-24(12-10-23)13-14-25-15-17-27(18-16-25)30(35)31-29(22(2)33)28(34)20-32/h3,5,7,9-12,15-19,22,29,32-33H,4,6,8,20H2,1-2H3,(H,31,35)/t22-,29+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide has a molecular weight of 469.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).