(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid

C31H35N3O4 — CID 54104825

IUPAC(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
SMILESCC(C)C[C@H](C(=O)NN(C(=O)NCc1ccccc1)c1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H35N3O4/c1-23(2)21-28(27(30(36)37)20-12-17-24-13-6-3-7-14-24)29(35)33-34(26-18-10-5-11-19-26)31(38)32-22-25-15-8-4-9-16-25/h3-19,23,27-28H,20-22H2,1-2H3,(H,32,38)(H,33,35)(H,36,37)/t27-,28-/m0/s1
InChIKeyNCZSIFASYLSNIA-NSOVKSMOSA-N
MW513.64 g/mol
LogP5.90
Rot. Bonds11

About (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid

(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid (PubChem CID 54104825) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
PubChem CID54104825
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
SMILESCC(C)C[C@H](C(=O)NN(C(=O)NCc1ccccc1)c1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H35N3O4/c1-23(2)21-28(27(30(36)37)20-12-17-24-13-6-3-7-14-24)29(35)33-34(26-18-10-5-11-19-26)31(38)32-22-25-15-8-4-9-16-25/h3-19,23,27-28H,20-22H2,1-2H3,(H,32,38)(H,33,35)(H,36,37)/t27-,28-/m0/s1
InChIKeyNCZSIFASYLSNIA-NSOVKSMOSA-N
XLogP5.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173232992
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 70203909
(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide
CID 15380776
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867
(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231639
(2S,3R)-3-[[(1-aminocyclopentanecarbonyl)-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173233112
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid?
The IUPAC name of (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid (CID 54104825) is (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid.
What is the SMILES notation for (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid?
The canonical SMILES for (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid is CC(C)C[C@H](C(=O)NN(C(=O)NCc1ccccc1)c1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid?
The InChIKey is NCZSIFASYLSNIA-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-23(2)21-28(27(30(36)37)20-12-17-24-13-6-3-7-14-24)29(35)33-34(26-18-10-5-11-19-26)31(38)32-22-25-15-8-4-9-16-25/h3-19,23,27-28H,20-22H2,1-2H3,(H,32,38)(H,33,35)(H,36,37)/t27-,28-/m0/s1.
What are the key properties of (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid?
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid has a molecular weight of 513.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid is sourced from PubChem (CID 54104825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).