(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid

C29H33N5O6 — CID 23376879

IUPAC(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
SMILES[H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)/C=C/c2ccccc2)C(C)C)=NO1
InChIInChI=1S/C29H33N5O6/c1-19(2)27(33-25(36)14-13-20-9-5-3-6-10-20)23-17-29(40-34-23,16-21-11-7-4-8-12-21)28(39)32-22(15-26(37)38)24(35)18-31-30/h3-14,19,22,27,30H,15-18H2,1-2H3,(H,32,39)(H,33,36)(H,37,38)/b14-13+,31-30+/t22-,27?,29?/m0/s1
InChIKeyUBDXPOQHZQPVCF-UPBYJDHPSA-N
MW547.61 g/mol
LogP3.16
Rot. Bonds14

About (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid

(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid (PubChem CID 23376879) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
PubChem CID23376879
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
SMILES[H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)/C=C/c2ccccc2)C(C)C)=NO1
InChIInChI=1S/C29H33N5O6/c1-19(2)27(33-25(36)14-13-20-9-5-3-6-10-20)23-17-29(40-34-23,16-21-11-7-4-8-12-21)28(39)32-22(15-26(37)38)24(35)18-31-30/h3-14,19,22,27,30H,15-18H2,1-2H3,(H,32,39)(H,33,36)(H,37,38)/b14-13+,31-30+/t22-,27?,29?/m0/s1
InChIKeyUBDXPOQHZQPVCF-UPBYJDHPSA-N
XLogP3.16
TPSA170.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(5R)-5-benzyl-3-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 163764310
3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 20732519
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
(E)-N-(2-methyl-1-thiophen-2-ylpropyl)-3-phenylprop-2-enamide
CID 46613262
[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398061
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
[(1R)-1-[[5-benzyl-3-[2-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398635
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid (CID 23376879) is (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid is [H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)/C=C/c2ccccc2)C(C)C)=NO1.
What is the InChIKey of (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The InChIKey is UBDXPOQHZQPVCF-UPBYJDHPSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-19(2)27(33-25(36)14-13-20-9-5-3-6-10-20)23-17-29(40-34-23,16-21-11-7-4-8-12-21)28(39)32-22(15-26(37)38)24(35)18-31-30/h3-14,19,22,27,30H,15-18H2,1-2H3,(H,32,39)(H,33,36)(H,37,38)/b14-13+,31-30+/t22-,27?,29?/m0/s1.
What are the key properties of (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid has a molecular weight of 547.61 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid is sourced from PubChem (CID 23376879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).