(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide

C17H27ClN2O6S — CID 137487102

IUPAC(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C17H27ClN2O6S/c1-7(18)9(15-12(22)11(21)13(23)17(26-15)27-2)20-16(24)10-14-8(6-19-10)4-3-5-25-14/h3-4,7-15,17,19,21-23H,5-6H2,1-2H3,(H,20,24)/t7-,8-,9+,10-,11?,12?,13?,14+,15?,17?/m0/s1
InChIKeyORJXHWPBWYSUGA-AKTPJASUSA-N
MW422.93 g/mol
LogP-1.19
Rot. Bonds5

About (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide

(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide (PubChem CID 137487102) has the molecular formula C17H27ClN2O6S and a molecular weight of 422.93 g/mol. Its IUPAC name is (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide
PubChem CID137487102
Molecular FormulaC17H27ClN2O6S
Molecular Weight422.93 g/mol
Exact Mass422.13
IUPAC Name(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C17H27ClN2O6S/c1-7(18)9(15-12(22)11(21)13(23)17(26-15)27-2)20-16(24)10-14-8(6-19-10)4-3-5-25-14/h3-4,7-15,17,19,21-23H,5-6H2,1-2H3,(H,20,24)/t7-,8-,9+,10-,11?,12?,13?,14+,15?,17?/m0/s1
InChIKeyORJXHWPBWYSUGA-AKTPJASUSA-N
XLogP-1.19
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide with MolForge

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Related Compounds

(3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487140
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487155
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-propylazetidine-2-carboxamide
CID 91175375
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide
CID 137487293
(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
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 163627005
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]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487283
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
(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
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(4-methylphenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 155631064
(5aR,8S,8aR)-8-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-N-ethyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-4,8-dicarboxamide
CID 137487075

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide?
The IUPAC name of (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide (CID 137487102) is (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide.
What is the SMILES notation for (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide?
The canonical SMILES for (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide?
The InChIKey is ORJXHWPBWYSUGA-AKTPJASUSA-N. The full InChI is InChI=1S/C17H27ClN2O6S/c1-7(18)9(15-12(22)11(21)13(23)17(26-15)27-2)20-16(24)10-14-8(6-19-10)4-3-5-25-14/h3-4,7-15,17,19,21-23H,5-6H2,1-2H3,(H,20,24)/t7-,8-,9+,10-,11?,12?,13?,14+,15?,17?/m0/s1.
What are the key properties of (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide?
(4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide has a molecular weight of 422.93 g/mol, XLogP of -1.19, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,4a,5,6,7,7a-hexahydropyrano[2,3-c]pyrrole-7-carboxamide is sourced from PubChem (CID 137487102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).