N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide

C26H34Cl2N2O4 — CID 132728177

IUPACN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H34Cl2N2O4/c1-6-17(3)29-26(32)22(7-2)30(16-19-8-11-20(27)21(28)14-19)25(31)13-10-18-9-12-23(33-4)24(15-18)34-5/h8-9,11-12,14-15,17,22H,6-7,10,13,16H2,1-5H3,(H,29,32)
InChIKeyPYQFPSHICONIQQ-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.67
Rot. Bonds12

About N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 132728177) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
PubChem CID132728177
Molecular FormulaC26H34Cl2N2O4
Molecular Weight509.47 g/mol
Exact Mass508.19
IUPAC NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H34Cl2N2O4/c1-6-17(3)29-26(32)22(7-2)30(16-19-8-11-20(27)21(28)14-19)25(31)13-10-18-9-12-23(33-4)24(15-18)34-5/h8-9,11-12,14-15,17,22H,6-7,10,13,16H2,1-5H3,(H,29,32)
InChIKeyPYQFPSHICONIQQ-UHFFFAOYSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100731042
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664214
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100589664
2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-methylpropanamide
CID 132675218
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
N-butan-2-yl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132759204
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125072737
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100725991
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100741421
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100696156
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide
CID 100729653

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide (CID 132728177) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide?
The InChIKey is PYQFPSHICONIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4/c1-6-17(3)29-26(32)22(7-2)30(16-19-8-11-20(27)21(28)14-19)25(31)13-10-18-9-12-23(33-4)24(15-18)34-5/h8-9,11-12,14-15,17,22H,6-7,10,13,16H2,1-5H3,(H,29,32).
What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide?
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 509.47 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 132728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).