(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide

C24H43ClN2O5S — CID 168819803

IUPAC(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@H](CC(C)(C)C)C[C@H]3CN2C)[C@H](C)Cl)C[C@@H](O)[C@H]1O
InChIInChI=1S/C24H43ClN2O5S/c1-13(25)18(17-10-16(28)20(29)23(32-17)33-6)26-22(30)19-21-15(12-27(19)5)9-14(7-8-31-21)11-24(2,3)4/h13-21,23,28-29H,7-12H2,1-6H3,(H,26,30)/t13-,14-,15-,16+,17-,18+,19-,20+,21+,23?/m0/s1
InChIKeyAUXUWYBIJBCQQY-XVCJUOGNSA-N
MW507.14 g/mol
LogP2.46
Rot. Bonds6

About (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 168819803) has the molecular formula C24H43ClN2O5S and a molecular weight of 507.14 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID168819803
Molecular FormulaC24H43ClN2O5S
Molecular Weight507.14 g/mol
Exact Mass506.26
IUPAC Name(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@H](CC(C)(C)C)C[C@H]3CN2C)[C@H](C)Cl)C[C@@H](O)[C@H]1O
InChIInChI=1S/C24H43ClN2O5S/c1-13(25)18(17-10-16(28)20(29)23(32-17)33-6)26-22(30)19-21-15(12-27(19)5)9-14(7-8-31-21)11-24(2,3)4/h13-21,23,28-29H,7-12H2,1-6H3,(H,26,30)/t13-,14-,15-,16+,17-,18+,19-,20+,21+,23?/m0/s1
InChIKeyAUXUWYBIJBCQQY-XVCJUOGNSA-N
XLogP2.46
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.14
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Related Compounds

(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-hydroxypropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
CID 168819862
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
CID 170006555
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174087294
tert-butyl (4S,5aS,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-prop-2-enyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 174087370
(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[3-(dimethylamino)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 166855830
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,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide
CID 163053731
tert-butyl (4S,5aS,8aR)-8-[[(1S,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 168819800
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 6604361
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 73265278
(2R,4S)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59755169
(4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59060005

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide (CID 168819803) is (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide is CSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@H](CC(C)(C)C)C[C@H]3CN2C)[C@H](C)Cl)C[C@@H](O)[C@H]1O.
What is the InChIKey of (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is AUXUWYBIJBCQQY-XVCJUOGNSA-N. The full InChI is InChI=1S/C24H43ClN2O5S/c1-13(25)18(17-10-16(28)20(29)23(32-17)33-6)26-22(30)19-21-15(12-27(19)5)9-14(7-8-31-21)11-24(2,3)4/h13-21,23,28-29H,7-12H2,1-6H3,(H,26,30)/t13-,14-,15-,16+,17-,18+,19-,20+,21+,23?/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 507.14 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 168819803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).