(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

C18H31ClN2O5S — CID 58840510

IUPAC(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
SMILESCS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC3CC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H31ClN2O5S/c1-8(19)12(16-14(23)13(22)15(24)18(26-16)27-2)21-17(25)11-6-10(7-20-11)5-9-3-4-9/h8-16,18,20,22-24H,3-7H2,1-2H3,(H,21,25)/t8-,10+,11-,12+,13-,14+,15+,16?,18+/m0/s1
InChIKeyQDEOIFYJYVIITD-COIRMCEASA-N
MW422.98 g/mol
LogP0.05
Rot. Bonds7

About (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

(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 (PubChem CID 58840510) has the molecular formula C18H31ClN2O5S and a molecular weight of 422.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58840510
Molecular FormulaC18H31ClN2O5S
Molecular Weight422.98 g/mol
Exact Mass422.16
IUPAC Name(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
SMILESCS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC3CC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H31ClN2O5S/c1-8(19)12(16-14(23)13(22)15(24)18(26-16)27-2)21-17(25)11-6-10(7-20-11)5-9-3-4-9/h8-16,18,20,22-24H,3-7H2,1-2H3,(H,21,25)/t8-,10+,11-,12+,13-,14+,15+,16?,18+/m0/s1
InChIKeyQDEOIFYJYVIITD-COIRMCEASA-N
XLogP0.05
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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,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
(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
CID 58667944
(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
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate
CID 89279039
(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
CID 58840646
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-methylazepane-2-carboxamide
CID 72747991
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946
(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
N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide
CID 11441968
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-propylazetidine-2-carboxamide
CID 91175375

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC3CC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is QDEOIFYJYVIITD-COIRMCEASA-N. The full InChI is InChI=1S/C18H31ClN2O5S/c1-8(19)12(16-14(23)13(22)15(24)18(26-16)27-2)21-17(25)11-6-10(7-20-11)5-9-3-4-9/h8-16,18,20,22-24H,3-7H2,1-2H3,(H,21,25)/t8-,10+,11-,12+,13-,14+,15+,16?,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.98 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).