(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide

C24H31N3O5 — CID 87102928

IUPAC(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide
SMILESCC(CCC(=O)N[C@H](C(=O)NO)[C@@H](C)O)C[C@H](C(N)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-15(8-13-21(29)26-22(16(2)28)24(31)27-32)14-20(23(25)30)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-7,9-12,15-16,20,22,28,32H,8,13-14H2,1-2H3,(H2,25,30)(H,26,29)(H,27,31)/t15?,16-,20+,22+/m1/s1
InChIKeyMHMYECGOHNOQPU-QPKGUYFFSA-N
MW441.53 g/mol
LogP2.10
Rot. Bonds11

About (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide

(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide (PubChem CID 87102928) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide.

Molecular Properties

Compound Name(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide
PubChem CID87102928
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide
SMILESCC(CCC(=O)N[C@H](C(=O)NO)[C@@H](C)O)C[C@H](C(N)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-15(8-13-21(29)26-22(16(2)28)24(31)27-32)14-20(23(25)30)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-7,9-12,15-16,20,22,28,32H,8,13-14H2,1-2H3,(H2,25,30)(H,26,29)(H,27,31)/t15?,16-,20+,22+/m1/s1
InChIKeyMHMYECGOHNOQPU-QPKGUYFFSA-N
XLogP2.10
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
CID 59697972
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
CID 158810597
(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide
CID 59697968
(2S,3R)-N,3-dihydroxy-2-[1-(4-phenylphenyl)ethylamino]butanamide
CID 59697640
(2S,3R)-N,3-dihydroxy-2-[1-(4-phenylphenyl)propylamino]butanamide;methane
CID 159384207
(3R)-3-amino-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 59697686
4-amino-N-[1-(4-phenylphenyl)ethyl]butanamide;hydrochloride
CID 119269129
(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 11423162
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
CID 87361625
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-3-(4-phenylphenyl)piperidine-1-carboxamide
CID 88903716
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 15958540

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide?
The IUPAC name of (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide (CID 87102928) is (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide.
What is the SMILES notation for (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide?
The canonical SMILES for (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide is CC(CCC(=O)N[C@H](C(=O)NO)[C@@H](C)O)C[C@H](C(N)=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide?
The InChIKey is MHMYECGOHNOQPU-QPKGUYFFSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(8-13-21(29)26-22(16(2)28)24(31)27-32)14-20(23(25)30)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-7,9-12,15-16,20,22,28,32H,8,13-14H2,1-2H3,(H2,25,30)(H,26,29)(H,27,31)/t15?,16-,20+,22+/m1/s1.
What are the key properties of (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide?
(2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide has a molecular weight of 441.53 g/mol, XLogP of 2.10, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-methyl-2-(4-phenylphenyl)heptanediamide is sourced from PubChem (CID 87102928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).