(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide

C26H34Cl2N2O4 — CID 100722174

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C26H34Cl2N2O4/c1-5-18(3)29-26(32)24(6-2)30(17-19-9-10-20(27)16-23(19)28)25(31)8-7-15-34-22-13-11-21(33-4)12-14-22/h9-14,16,18,24H,5-8,15,17H2,1-4H3,(H,29,32)/t18-,24+/m1/s1
InChIKeyANKFJFABRQIBOG-KOSHJBKYSA-N
MW509.47 g/mol
LogP5.88
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide (PubChem CID 100722174) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
PubChem CID100722174
Molecular FormulaC26H34Cl2N2O4
Molecular Weight509.47 g/mol
Exact Mass508.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C26H34Cl2N2O4/c1-5-18(3)29-26(32)24(6-2)30(17-19-9-10-20(27)16-23(19)28)25(31)8-7-15-34-22-13-11-21(33-4)12-14-22/h9-14,16,18,24H,5-8,15,17H2,1-4H3,(H,29,32)/t18-,24+/m1/s1
InChIKeyANKFJFABRQIBOG-KOSHJBKYSA-N
XLogP5.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679274
(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 100587776
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100580682
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100573867
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100580642
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132703691

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide (CID 100722174) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The InChIKey is ANKFJFABRQIBOG-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4/c1-5-18(3)29-26(32)24(6-2)30(17-19-9-10-20(27)16-23(19)28)25(31)8-7-15-34-22-13-11-21(33-4)12-14-22/h9-14,16,18,24H,5-8,15,17H2,1-4H3,(H,29,32)/t18-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide has a molecular weight of 509.47 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 100722174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).