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

C25H37ClFN3O6S — CID 137487225

IUPAC(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-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]3CC(NCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C25H37ClFN3O6S/c1-12(26)17(23-20(32)19(31)21(33)25(36-23)37-2)30-24(34)18-22-14(11-29-18)9-16(6-7-35-22)28-10-13-4-3-5-15(27)8-13/h3-5,8,12,14,16-23,25,28-29,31-33H,6-7,9-11H2,1-2H3,(H,30,34)/t12-,14-,16?,17+,18-,19?,20?,21?,22+,23?,25?/m0/s1
InChIKeyJHACDDUXCQXKRI-BVJKFUMWSA-N
MW562.10 g/mol
LogP0.33
Rot. Bonds8

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

(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487225) has the molecular formula C25H37ClFN3O6S and a molecular weight of 562.10 g/mol. Its IUPAC name is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487225
Molecular FormulaC25H37ClFN3O6S
Molecular Weight562.10 g/mol
Exact Mass561.21
IUPAC Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-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]3CC(NCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C25H37ClFN3O6S/c1-12(26)17(23-20(32)19(31)21(33)25(36-23)37-2)30-24(34)18-22-14(11-29-18)9-16(6-7-35-22)28-10-13-4-3-5-15(27)8-13/h3-5,8,12,14,16-23,25,28-29,31-33H,6-7,9-11H2,1-2H3,(H,30,34)/t12-,14-,16?,17+,18-,19?,20?,21?,22+,23?,25?/m0/s1
InChIKeyJHACDDUXCQXKRI-BVJKFUMWSA-N
XLogP0.33
TPSA132.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-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 (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487225) is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-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]3CC(NCc4cccc(F)c4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is JHACDDUXCQXKRI-BVJKFUMWSA-N. The full InChI is InChI=1S/C25H37ClFN3O6S/c1-12(26)17(23-20(32)19(31)21(33)25(36-23)37-2)30-24(34)18-22-14(11-29-18)9-16(6-7-35-22)28-10-13-4-3-5-15(27)8-13/h3-5,8,12,14,16-23,25,28-29,31-33H,6-7,9-11H2,1-2H3,(H,30,34)/t12-,14-,16?,17+,18-,19?,20?,21?,22+,23?,25?/m0/s1.
What are the key properties of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 562.10 g/mol, XLogP of 0.33, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[(3-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).