N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide

C29H42N4O6 — CID 90782178

IUPACN-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide
SMILESCC[C@H](C)c1[nH]c(=O)n(N(C(=O)CCC(C)C)[C@@H](CC=Cc2ccccc2)C(=O)NO[C@@H]2CCCCO2)c1O
InChIInChI=1S/C29H42N4O6/c1-5-21(4)26-28(36)33(29(37)30-26)32(24(34)18-17-20(2)3)23(15-11-14-22-12-7-6-8-13-22)27(35)31-39-25-16-9-10-19-38-25/h6-8,11-14,20-21,23,25,36H,5,9-10,15-19H2,1-4H3,(H,30,37)(H,31,35)/t21-,23-,25+/m0/s1
InChIKeyPVPYGEIUNJYNCY-UMXIMWEHSA-N
MW542.68 g/mol
LogP4.34
Rot. Bonds13

About N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide

N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide (PubChem CID 90782178) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide
PubChem CID90782178
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC NameN-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide
SMILESCC[C@H](C)c1[nH]c(=O)n(N(C(=O)CCC(C)C)[C@@H](CC=Cc2ccccc2)C(=O)NO[C@@H]2CCCCO2)c1O
InChIInChI=1S/C29H42N4O6/c1-5-21(4)26-28(36)33(29(37)30-26)32(24(34)18-17-20(2)3)23(15-11-14-22-12-7-6-8-13-22)27(35)31-39-25-16-9-10-19-38-25/h6-8,11-14,20-21,23,25,36H,5,9-10,15-19H2,1-4H3,(H,30,37)(H,31,35)/t21-,23-,25+/m0/s1
InChIKeyPVPYGEIUNJYNCY-UMXIMWEHSA-N
XLogP4.34
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
CID 90961848
(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 91307182
N-[(2S)-1-(hydroxyamino)-1-oxo-5-phenylpent-4-en-2-yl]-N-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1H-imidazol-3-yl]-4-methylpentanamide
CID 91009155
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 160535226
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 90737365
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173233176

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide?
The IUPAC name of N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide (CID 90782178) is N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide.
What is the SMILES notation for N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide?
The canonical SMILES for N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide is CC[C@H](C)c1[nH]c(=O)n(N(C(=O)CCC(C)C)[C@@H](CC=Cc2ccccc2)C(=O)NO[C@@H]2CCCCO2)c1O.
What is the InChIKey of N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide?
The InChIKey is PVPYGEIUNJYNCY-UMXIMWEHSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-5-21(4)26-28(36)33(29(37)30-26)32(24(34)18-17-20(2)3)23(15-11-14-22-12-7-6-8-13-22)27(35)31-39-25-16-9-10-19-38-25/h6-8,11-14,20-21,23,25,36H,5,9-10,15-19H2,1-4H3,(H,30,37)(H,31,35)/t21-,23-,25+/m0/s1.
What are the key properties of N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide?
N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide has a molecular weight of 542.68 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide is sourced from PubChem (CID 90782178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).