(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

C22H39ClN2O7S — CID 168819862

IUPAC(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
SMILESCSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)O)C[C@H]3CN2C)[C@H](C)Cl)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H39ClN2O7S/c1-10(26)7-12-5-6-31-19-13(8-12)9-25(3)15(19)21(30)24-14(11(2)23)20-17(28)16(27)18(29)22(32-20)33-4/h10-20,22,26-29H,5-9H2,1-4H3,(H,24,30)/t10?,11-,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1
InChIKeyPQHNFBITJWIJFF-IBCAPFSDSA-N
MW511.08 g/mol
LogP-0.23
Rot. Bonds7

About (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

(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 (PubChem CID 168819862) has the molecular formula C22H39ClN2O7S and a molecular weight of 511.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168819862
Molecular FormulaC22H39ClN2O7S
Molecular Weight511.08 g/mol
Exact Mass510.22
IUPAC Name(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
SMILESCSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)O)C[C@H]3CN2C)[C@H](C)Cl)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H39ClN2O7S/c1-10(26)7-12-5-6-31-19-13(8-12)9-25(3)15(19)21(30)24-14(11(2)23)20-17(28)16(27)18(29)22(32-20)33-4/h10-20,22,26-29H,5-9H2,1-4H3,(H,24,30)/t10?,11-,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1
InChIKeyPQHNFBITJWIJFF-IBCAPFSDSA-N
XLogP-0.23
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.08
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC1O[C@H]([C@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)O)C[C@H]3CN2C)[C@H](C)Cl)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is PQHNFBITJWIJFF-IBCAPFSDSA-N. The full InChI is InChI=1S/C22H39ClN2O7S/c1-10(26)7-12-5-6-31-19-13(8-12)9-25(3)15(19)21(30)24-14(11(2)23)20-17(28)16(27)18(29)22(32-20)33-4/h10-20,22,26-29H,5-9H2,1-4H3,(H,24,30)/t10?,11-,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.08 g/mol, XLogP of -0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168819862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).