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

C18H32ClFN2O5S — CID 72773011

IUPAC4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCC1(F)CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C18H32ClFN2O5S/c1-4-5-6-18(20)7-10(21-8-18)16(26)22-11(9(2)19)15-13(24)12(23)14(25)17(27-15)28-3/h9-15,17,21,23-25H,4-8H2,1-3H3,(H,22,26)
InChIKeyHOMBFSNQMLWBHF-UHFFFAOYSA-N
MW442.98 g/mol
LogP0.53
Rot. Bonds8

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

4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 72773011) has the molecular formula C18H32ClFN2O5S and a molecular weight of 442.98 g/mol. Its IUPAC name is 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID72773011
Molecular FormulaC18H32ClFN2O5S
Molecular Weight442.98 g/mol
Exact Mass442.17
IUPAC Name4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCC1(F)CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C18H32ClFN2O5S/c1-4-5-6-18(20)7-10(21-8-18)16(26)22-11(9(2)19)15-13(24)12(23)14(25)17(27-15)28-3/h9-15,17,21,23-25H,4-8H2,1-3H3,(H,22,26)
InChIKeyHOMBFSNQMLWBHF-UHFFFAOYSA-N
XLogP0.53
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide
CID 58840517
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
[6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
CID 69222250
(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
CID 134129857
(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 25010201
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-pentylazetidine-2-carboxamide
CID 91216790
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-methylazepane-2-carboxamide
CID 72747991
(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-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-propylazetidine-2-carboxamide
CID 91175375
(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
(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
CID 58667944
(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
CID 58667939

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide (CID 72773011) is 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide is CCCCC1(F)CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1.
What is the InChIKey of 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HOMBFSNQMLWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClFN2O5S/c1-4-5-6-18(20)7-10(21-8-18)16(26)22-11(9(2)19)15-13(24)12(23)14(25)17(27-15)28-3/h9-15,17,21,23-25H,4-8H2,1-3H3,(H,22,26).
What are the key properties of 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide?
4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 442.98 g/mol, XLogP of 0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 72773011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).