(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide

C18H33ClN2O6S — CID 170455057

IUPAC(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCCO)CN2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H33ClN2O6S/c1-9(19)12(16-14(24)13(23)15(25)18(27-16)28-3)20-17(26)11-7-10(5-4-6-22)8-21(11)2/h9-16,18,22-25H,4-8H2,1-3H3,(H,20,26)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKeyLAURAGLBKNNJCX-AWPVFWJPSA-N
MW440.99 g/mol
LogP-0.64
Rot. Bonds8

About (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide (PubChem CID 170455057) has the molecular formula C18H33ClN2O6S and a molecular weight of 440.99 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide
PubChem CID170455057
Molecular FormulaC18H33ClN2O6S
Molecular Weight440.99 g/mol
Exact Mass440.17
IUPAC Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCCO)CN2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H33ClN2O6S/c1-9(19)12(16-14(24)13(23)15(25)18(27-16)28-3)20-17(26)11-7-10(5-4-6-22)8-21(11)2/h9-16,18,22-25H,4-8H2,1-3H3,(H,20,26)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKeyLAURAGLBKNNJCX-AWPVFWJPSA-N
XLogP-0.64
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide (CID 170455057) is (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCCO)CN2C)[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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide?
The InChIKey is LAURAGLBKNNJCX-AWPVFWJPSA-N. The full InChI is InChI=1S/C18H33ClN2O6S/c1-9(19)12(16-14(24)13(23)15(25)18(27-16)28-3)20-17(26)11-7-10(5-4-6-22)8-21(11)2/h9-16,18,22-25H,4-8H2,1-3H3,(H,20,26)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide has a molecular weight of 440.99 g/mol, XLogP of -0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170455057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).