(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

C26H35ClN2O3 — CID 100694255

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-10-7-8-11-23(21)27)25(30)12-9-17-32-22-15-13-19(3)14-16-22/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m1/s1
InChIKeyXFAALBIYQGMPDE-YKSBVNFPSA-N
MW459.03 g/mol
LogP5.53
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (PubChem CID 100694255) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
PubChem CID100694255
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-10-7-8-11-23(21)27)25(30)12-9-17-32-22-15-13-19(3)14-16-22/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m1/s1
InChIKeyXFAALBIYQGMPDE-YKSBVNFPSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.53
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-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132945433
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661497
2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
CID 132615589
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100661406
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
CID 100555164
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100722174
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (CID 100694255) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The InChIKey is XFAALBIYQGMPDE-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-10-7-8-11-23(21)27)25(30)12-9-17-32-22-15-13-19(3)14-16-22/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide has a molecular weight of 459.03 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 100694255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).