4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

C22H32Cl2N2O5S2 — CID 11214828

IUPAC4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccc(Cl)cc3Cl)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C22H32Cl2N2O5S2/c1-10(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-7-13(8-25-15)33-9-11-4-5-12(23)6-14(11)24/h4-6,10,13,15-20,22,25,27-29H,7-9H2,1-3H3,(H,26,30)
InChIKeyUUHWQBMPDDOBFD-UHFFFAOYSA-N
MW539.55 g/mol
LogP2.27
Rot. Bonds8

About 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 11214828) has the molecular formula C22H32Cl2N2O5S2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID11214828
Molecular FormulaC22H32Cl2N2O5S2
Molecular Weight539.55 g/mol
Exact Mass538.11
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccc(Cl)cc3Cl)CN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C22H32Cl2N2O5S2/c1-10(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-7-13(8-25-15)33-9-11-4-5-12(23)6-14(11)24/h4-6,10,13,15-20,22,25,27-29H,7-9H2,1-3H3,(H,26,30)
InChIKeyUUHWQBMPDDOBFD-UHFFFAOYSA-N
XLogP2.27
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethylsulfanylpyrrolidine-2-carboxamide
CID 89365302
N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide
CID 11213632
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 58840510
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946
(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
CID 58667946
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 4-chlorobenzoate
CID 155257612
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide
CID 162855638

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 11214828) is 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(SCc3ccc(Cl)cc3Cl)CN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is UUHWQBMPDDOBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O5S2/c1-10(2)16(20-18(28)17(27)19(29)22(31-20)32-3)26-21(30)15-7-13(8-25-15)33-9-11-4-5-12(23)6-14(11)24/h4-6,10,13,15-20,22,25,27-29H,7-9H2,1-3H3,(H,26,30).
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 2.27, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11214828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).