N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C24H30Cl2N2O3S — CID 132946519

IUPACN-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N2O3S/c1-5-16(2)27-24(30)17(3)28(13-18-6-9-20(31-4)10-7-18)23(29)15-32-14-19-8-11-21(25)22(26)12-19/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,30)
InChIKeyNEPZCTWEIOGBQI-UHFFFAOYSA-N
MW497.49 g/mol
LogP5.57
Rot. Bonds11

About N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132946519) has the molecular formula C24H30Cl2N2O3S and a molecular weight of 497.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132946519
Molecular FormulaC24H30Cl2N2O3S
Molecular Weight497.49 g/mol
Exact Mass496.14
IUPAC NameN-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N2O3S/c1-5-16(2)27-24(30)17(3)28(13-18-6-9-20(31-4)10-7-18)23(29)15-32-14-19-8-11-21(25)22(26)12-19/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,30)
InChIKeyNEPZCTWEIOGBQI-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100566268
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132725448
(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
CID 132721655
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100610311
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100541909
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100541922
(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610445
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100589574
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100589582

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132946519) is N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is NEPZCTWEIOGBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3S/c1-5-16(2)27-24(30)17(3)28(13-18-6-9-20(31-4)10-7-18)23(29)15-32-14-19-8-11-21(25)22(26)12-19/h6-12,16-17H,5,13-15H2,1-4H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 497.49 g/mol, XLogP of 5.57, 11 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-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132946519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).