N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide

C20H33ClN2O5S — CID 72787317

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CC=C3CCC3)CN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)
InChIKeySRVZSYVCSMVUNJ-UHFFFAOYSA-N
MW449.01 g/mol
LogP0.75
Rot. Bonds7

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

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide (PubChem CID 72787317) has the molecular formula C20H33ClN2O5S and a molecular weight of 449.01 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
PubChem CID72787317
Molecular FormulaC20H33ClN2O5S
Molecular Weight449.01 g/mol
Exact Mass448.18
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CC=C3CCC3)CN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)
InChIKeySRVZSYVCSMVUNJ-UHFFFAOYSA-N
XLogP0.75
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.01
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide (CID 72787317) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CC=C3CCC3)CN2)C(C)Cl)C(O)C(O)C1O.
What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
The InChIKey is SRVZSYVCSMVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O5S/c1-10(21)14(18-16(25)15(24)17(26)20(28-18)29-2)23-19(27)13-8-12(9-22-13)7-6-11-4-3-5-11/h6,10,12-18,20,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.01 g/mol, XLogP of 0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-cyclobutylideneethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).