(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

C20H35ClN4O7S — CID 137487075

IUPAC(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
SMILESCCNC(=O)N1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)Cl)C1
InChIInChI=1S/C20H35ClN4O7S/c1-4-22-20(30)25-5-6-31-16-10(8-25)7-23-12(16)18(29)24-11(9(2)21)17-14(27)13(26)15(28)19(32-17)33-3/h9-17,19,23,26-28H,4-8H2,1-3H3,(H,22,30)(H,24,29)/t9-,10+,11+,12-,13?,14?,15?,16+,17?,19?/m0/s1
InChIKeyABNIVIRDLADASI-GSYRMBPTSA-N
MW511.04 g/mol
LogP-1.71
Rot. Bonds6

About (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

(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 (PubChem CID 137487075) has the molecular formula C20H35ClN4O7S and a molecular weight of 511.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137487075
Molecular FormulaC20H35ClN4O7S
Molecular Weight511.04 g/mol
Exact Mass510.19
IUPAC Name(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
SMILESCCNC(=O)N1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)Cl)C1
InChIInChI=1S/C20H35ClN4O7S/c1-4-22-20(30)25-5-6-31-16-10(8-25)7-23-12(16)18(29)24-11(9(2)21)17-14(27)13(26)15(28)19(32-17)33-3/h9-17,19,23,26-28H,4-8H2,1-3H3,(H,22,30)(H,24,29)/t9-,10+,11+,12-,13?,14?,15?,16+,17?,19?/m0/s1
InChIKeyABNIVIRDLADASI-GSYRMBPTSA-N
XLogP-1.71
TPSA152.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)N1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)Cl)C1.
What is the InChIKey of (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?
The InChIKey is ABNIVIRDLADASI-GSYRMBPTSA-N. The full InChI is InChI=1S/C20H35ClN4O7S/c1-4-22-20(30)25-5-6-31-16-10(8-25)7-23-12(16)18(29)24-11(9(2)21)17-14(27)13(26)15(28)19(32-17)33-3/h9-17,19,23,26-28H,4-8H2,1-3H3,(H,22,30)(H,24,29)/t9-,10+,11+,12-,13?,14?,15?,16+,17?,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.04 g/mol, XLogP of -1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137487075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).