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

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58343427) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name	N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
PubChem CID	58343427
Molecular Formula	C31H33N3O5
Molecular Weight	527.62 g/mol
Exact Mass	527.24
IUPAC Name	N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
SMILES	Cc1ccccc1CN(C)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChI	InChI=1S/C31H33N3O5/c1-21-6-4-5-7-26(21)18-34(3)19-29(38)32-27-16-12-24(13-17-27)9-8-23-10-14-25(15-11-23)31(39)33-30(22(2)36)28(37)20-35/h4-7,10-17,22,30,35-36H,18-20H2,1-3H3,(H,32,38)(H,33,39)/t22-,30+/m1/s1
InChIKey	UGAHDUUQCFVROQ-RCRUUEGKSA-N
XLogP	2.51
TPSA	118.97 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of 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) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]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-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is Cc1ccccc1CN(C)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1.

What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is UGAHDUUQCFVROQ-RCRUUEGKSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-21-6-4-5-7-26(21)18-34(3)19-29(38)32-27-16-12-24(13-17-27)9-8-23-10-14-25(15-11-23)31(39)33-30(22(2)36)28(37)20-35/h4-7,10-17,22,30,35-36H,18-20H2,1-3H3,(H,32,38)(H,33,39)/t22-,30+/m1/s1.

What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 2.51, 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-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).