(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H38ClFN2O6S — CID 137487215

IUPAC(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](CCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H38ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,11,13,15-16,18-24,26,29,31-33H,6-10,12H2,1-2H3,(H,30,34)/t13-,15-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyMIMBAXKKZALWFN-UBWGIZHSSA-N
MW561.12 g/mol
LogP1.42
Rot. Bonds8

About (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487215) has the molecular formula C26H38ClFN2O6S and a molecular weight of 561.12 g/mol. Its IUPAC name is (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487215
Molecular FormulaC26H38ClFN2O6S
Molecular Weight561.12 g/mol
Exact Mass560.21
IUPAC Name(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](CCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H38ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,11,13,15-16,18-24,26,29,31-33H,6-10,12H2,1-2H3,(H,30,34)/t13-,15-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyMIMBAXKKZALWFN-UBWGIZHSSA-N
XLogP1.42
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.12
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487215) is (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](CCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is MIMBAXKKZALWFN-UBWGIZHSSA-N. The full InChI is InChI=1S/C26H38ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,11,13,15-16,18-24,26,29,31-33H,6-10,12H2,1-2H3,(H,30,34)/t13-,15-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1.
What are the key properties of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 561.12 g/mol, XLogP of 1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).