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

C26H35ClN2O3 — CID 100661497

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-11-8-7-10-19(21)3)25(30)12-9-17-32-23-15-13-22(27)14-16-23/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m0/s1
InChIKeyHLRFGNGZCLMTNN-GBXCKJPGSA-N
MW459.03 g/mol
LogP5.53
Rot. Bonds12

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

(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100661497) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100661497
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-11-8-7-10-19(21)3)25(30)12-9-17-32-23-15-13-22(27)14-16-23/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m0/s1
InChIKeyHLRFGNGZCLMTNN-GBXCKJPGSA-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

(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100661406
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665634
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713138
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100722174

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100661497) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is HLRFGNGZCLMTNN-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-5-20(4)28-26(31)24(6-2)29(18-21-11-8-7-10-19(21)3)25(30)12-9-17-32-23-15-13-22(27)14-16-23/h7-8,10-11,13-16,20,24H,5-6,9,12,17-18H2,1-4H3,(H,28,31)/t20-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]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 (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100661497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).