(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

C16H29ClN2O5S2 — CID 89365302

IUPAC(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
SMILESCCS[C@@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)C(O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
InChIInChI=1S/C16H29ClN2O5S2/c1-4-26-8-5-9(18-6-8)15(23)19-10(7(2)17)14-12(21)11(20)13(22)16(24-14)25-3/h7-14,16,18,20-22H,4-6H2,1-3H3,(H,19,23)/t7-,8-,9-,10+,11-,12+,13?,14+,16+/m0/s1
InChIKeyLOTXOLDKOMAKAY-FQOWZPROSA-N
MW429.00 g/mol
LogP-0.25
Rot. Bonds7

About (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

(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 (PubChem CID 89365302) has the molecular formula C16H29ClN2O5S2 and a molecular weight of 429.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89365302
Molecular FormulaC16H29ClN2O5S2
Molecular Weight429.00 g/mol
Exact Mass428.12
IUPAC Name(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
SMILESCCS[C@@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)C(O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
InChIInChI=1S/C16H29ClN2O5S2/c1-4-26-8-5-9(18-6-8)15(23)19-10(7(2)17)14-12(21)11(20)13(22)16(24-14)25-3/h7-14,16,18,20-22H,4-6H2,1-3H3,(H,19,23)/t7-,8-,9-,10+,11-,12+,13?,14+,16+/m0/s1
InChIKeyLOTXOLDKOMAKAY-FQOWZPROSA-N
XLogP-0.25
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS[C@@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)C(O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1.
What is the InChIKey of (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?
The InChIKey is LOTXOLDKOMAKAY-FQOWZPROSA-N. The full InChI is InChI=1S/C16H29ClN2O5S2/c1-4-26-8-5-9(18-6-8)15(23)19-10(7(2)17)14-12(21)11(20)13(22)16(24-14)25-3/h7-14,16,18,20-22H,4-6H2,1-3H3,(H,19,23)/t7-,8-,9-,10+,11-,12+,13?,14+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.00 g/mol, XLogP of -0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89365302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).