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

C24H33ClF2N2O6S — CID 137487177

IUPAC(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-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](c4ccc(F)cc4F)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H33ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-12(9-28-17)7-11(5-6-34-21)14-4-3-13(26)8-15(14)27/h3-4,8,10-12,16-22,24,28,30-32H,5-7,9H2,1-2H3,(H,29,33)/t10-,11-,12-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeyRINJBZDUVSYSDW-OIWZSBDASA-N
MW551.05 g/mol
LogP1.10
Rot. Bonds6

About (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487177) has the molecular formula C24H33ClF2N2O6S and a molecular weight of 551.05 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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487177
Molecular FormulaC24H33ClF2N2O6S
Molecular Weight551.05 g/mol
Exact Mass550.17
IUPAC Name(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-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](c4ccc(F)cc4F)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H33ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-12(9-28-17)7-11(5-6-34-21)14-4-3-13(26)8-15(14)27/h3-4,8,10-12,16-22,24,28,30-32H,5-7,9H2,1-2H3,(H,29,33)/t10-,11-,12-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeyRINJBZDUVSYSDW-OIWZSBDASA-N
XLogP1.10
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 51.10
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487177) is (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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](c4ccc(F)cc4F)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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is RINJBZDUVSYSDW-OIWZSBDASA-N. The full InChI is InChI=1S/C24H33ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-12(9-28-17)7-11(5-6-34-21)14-4-3-13(26)8-15(14)27/h3-4,8,10-12,16-22,24,28,30-32H,5-7,9H2,1-2H3,(H,29,33)/t10-,11-,12-,16+,17-,18?,19?,20?,21+,22?,24?/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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 551.05 g/mol, XLogP of 1.10, 6 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-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).