(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide

C26H36N2O3 — CID 100661406

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1
InChIInChI=1S/C26H36N2O3/c1-5-21(4)27-26(30)24(6-2)28(19-22-14-11-10-13-20(22)3)25(29)17-12-18-31-23-15-8-7-9-16-23/h7-11,13-16,21,24H,5-6,12,17-19H2,1-4H3,(H,27,30)/t21-,24-/m0/s1
InChIKeyRRWCUDYRCZZSDG-URXFXBBRSA-N
MW424.59 g/mol
LogP4.88
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide (PubChem CID 100661406) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
PubChem CID100661406
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1
InChIInChI=1S/C26H36N2O3/c1-5-21(4)27-26(30)24(6-2)28(19-22-14-11-10-13-20(22)3)25(29)17-12-18-31-23-15-8-7-9-16-23/h7-11,13-16,21,24H,5-6,12,17-19H2,1-4H3,(H,27,30)/t21-,24-/m0/s1
InChIKeyRRWCUDYRCZZSDG-URXFXBBRSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661497
(2S)-2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100666291
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133226961
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100654108
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylbutanamide
CID 132657630
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664826
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665634
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662691

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide (CID 100661406) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The InChIKey is RRWCUDYRCZZSDG-URXFXBBRSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-5-21(4)27-26(30)24(6-2)28(19-22-14-11-10-13-20(22)3)25(29)17-12-18-31-23-15-8-7-9-16-23/h7-11,13-16,21,24H,5-6,12,17-19H2,1-4H3,(H,27,30)/t21-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide has a molecular weight of 424.59 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide is sourced from PubChem (CID 100661406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).